3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid

C19H16BrN3O4 — CID 170513374

IUPAC3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2cccc(CNC(=O)c3cc(Br)ccc3O)c2)cc1C(=O)O
InChIInChI=1S/C19H16BrN3O4/c1-23-16(19(26)27)9-15(22-23)12-4-2-3-11(7-12)10-21-18(25)14-8-13(20)5-6-17(14)24/h2-9,24H,10H2,1H3,(H,21,25)(H,26,27)
InChIKeyJYLMGLYHQIVVHF-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.18
Rot. Bonds5

About 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid

3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 170513374) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID170513374
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2cccc(CNC(=O)c3cc(Br)ccc3O)c2)cc1C(=O)O
InChIInChI=1S/C19H16BrN3O4/c1-23-16(19(26)27)9-15(22-23)12-4-2-3-11(7-12)10-21-18(25)14-8-13(20)5-6-17(14)24/h2-9,24H,10H2,1H3,(H,21,25)(H,26,27)
InChIKeyJYLMGLYHQIVVHF-UHFFFAOYSA-N
XLogP3.18
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide
CID 170513370
5-(3-Bromo-2-fluoro-6-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995026
5-(5-Bromo-4-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995028
5-(5-Bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995031
5-[5-Bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 137011629
3-[2-Borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid
CID 42610973
3-[(2R)-2-borono-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]-2-hydroxybenzoic acid
CID 67534927
N-[3-[(5-bromo-2-hydroxybenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 131991744
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 4407495
5-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-hydroxybenzamide
CID 30954749
5-bromo-2-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 36886831
N'-[(Z)-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]-5-bromo-2-hydroxybenzohydrazide
CID 42648064

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid (CID 170513374) is 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2cccc(CNC(=O)c3cc(Br)ccc3O)c2)cc1C(=O)O.
What is the InChIKey of 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is JYLMGLYHQIVVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-23-16(19(26)27)9-15(22-23)12-4-2-3-11(7-12)10-21-18(25)14-8-13(20)5-6-17(14)24/h2-9,24H,10H2,1H3,(H,21,25)(H,26,27).
What are the key properties of 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 430.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 170513374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).