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4-(4-bromo-3,5-dimethylpyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide structure
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide structure

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

Iupac Name:6-amino-4-hydroxynaphthalene-2-sulfonic acid
CAS No.:90-51-7
Molecular Weight:239.24776
1. Names and Identifiers
1.1 Name
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
1.2 Synonyms

4-(4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)-n-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide MCULE-2184149869 MOLPORT-027-697-758 Z826091196 ZINC67499206

1.3 CAS No.
90-51-7
1.4 CID
7022
1.5 Molecular Formula
C19H32N4O2 (isomer)
1.6 Inchi
InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)
1.7 InChkey
HBZVNWNSRNTWPS-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)N
1.9 Isomers Smiles
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)N
2. Properties
3.1 Refractive index
1.6500 (estimate)
3.1 Precise Quality
239.02500
3.1 PSA
109.00000
3.1 logP
3.03630
3. Safety and Handling
4.1 Risk Statements
R34
4.1 Safety Statements
S26;S27;S28;S36/37/39;S45
4.1 RIDADR
UN 2585
4.1 WGK Germany
1
4.1 RTECS
QK1295250
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:239.24776g/mol
  • Molecular Formula:C19H32N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:239.02522894
  • Monoisotopic Mass:239.02522894
  • Complexity:350
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:109
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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