2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid

C13H12N4O3 — CID 6890868

IUPAC2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(C(=O)N/N=C/c2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C13H12N4O3/c1-8-6-11(16-15-8)12(18)17-14-7-9-4-2-3-5-10(9)13(19)20/h2-7H,1H3,(H,15,16)(H,17,18)(H,19,20)/b14-7+
InChIKeyKXSXXYQQXHTTAE-VGOFMYFVSA-N
MW272.26 g/mol
LogP1.18
Rot. Bonds4

About 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid

2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 6890868) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
PubChem CID6890868
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(C(=O)N/N=C/c2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C13H12N4O3/c1-8-6-11(16-15-8)12(18)17-14-7-9-4-2-3-5-10(9)13(19)20/h2-7H,1H3,(H,15,16)(H,17,18)(H,19,20)/b14-7+
InChIKeyKXSXXYQQXHTTAE-VGOFMYFVSA-N
XLogP1.18
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5403957
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136728469
2-[[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 2048561
N-[(Z)-anthracen-9-ylmethylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5404758
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 6887954
N-[(3-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5105214
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135781772
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3736032
5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid (CID 6890868) is 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid is Cc1cc(C(=O)N/N=C/c2ccccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is KXSXXYQQXHTTAE-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8-6-11(16-15-8)12(18)17-14-7-9-4-2-3-5-10(9)13(19)20/h2-7H,1H3,(H,15,16)(H,17,18)(H,19,20)/b14-7+.
What are the key properties of 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid?
2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6890868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).