3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid

C18H13N5O3 — CID 136651241

IUPAC3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=N/c1c(C#N)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H13N5O3/c1-11-7-8-12(18(25)26)9-14(11)20-21-16-15(10-19)22-23(17(16)24)13-5-3-2-4-6-13/h2-9,22H,1H3,(H,25,26)/b21-20+
InChIKeyWJGFEAXUYVDNPX-QZQOTICOSA-N
MW347.33 g/mol
LogP3.46
Rot. Bonds4

About 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid

3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid (PubChem CID 136651241) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid
PubChem CID136651241
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=N/c1c(C#N)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H13N5O3/c1-11-7-8-12(18(25)26)9-14(11)20-21-16-15(10-19)22-23(17(16)24)13-5-3-2-4-6-13/h2-9,22H,1H3,(H,25,26)/b21-20+
InChIKeyWJGFEAXUYVDNPX-QZQOTICOSA-N
XLogP3.46
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-phenyl-4-[(4-sulfanylphenyl)diazenyl]-1H-pyrazole-5-carbonitrile
CID 136618754
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 135645862
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 948391
4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
CID 542327
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
4-fluoro-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile
CID 67800622
3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid
CID 4764247
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 136825121

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid (CID 136651241) is 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=N/c1c(C#N)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid?
The InChIKey is WJGFEAXUYVDNPX-QZQOTICOSA-N. The full InChI is InChI=1S/C18H13N5O3/c1-11-7-8-12(18(25)26)9-14(11)20-21-16-15(10-19)22-23(17(16)24)13-5-3-2-4-6-13/h2-9,22H,1H3,(H,25,26)/b21-20+.
What are the key properties of 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid?
3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylbenzoic acid is sourced from PubChem (CID 136651241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).