4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid

C21H20N4O4 — CID 90873279

IUPAC4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
SMILESC/C(=N/NC(=O)c1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(C)cc2)c1O
InChIInChI=1S/C21H20N4O4/c1-12-4-6-14(7-5-12)18-19(26)17(24-25(18)3)13(2)22-23-20(27)15-8-10-16(11-9-15)21(28)29/h4-11,26H,1-3H3,(H,23,27)(H,28,29)/b22-13-
InChIKeyTXDFVQVPRLLTRC-XKZIYDEJSA-N
MW392.42 g/mol
LogP2.95
Rot. Bonds5

About 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid

4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid (PubChem CID 90873279) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
PubChem CID90873279
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
SMILESC/C(=N/NC(=O)c1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(C)cc2)c1O
InChIInChI=1S/C21H20N4O4/c1-12-4-6-14(7-5-12)18-19(26)17(24-25(18)3)13(2)22-23-20(27)15-8-10-16(11-9-15)21(28)29/h4-11,26H,1-3H3,(H,23,27)(H,28,29)/b22-13-
InChIKeyTXDFVQVPRLLTRC-XKZIYDEJSA-N
XLogP2.95
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693135
4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
CID 118326955
N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide
CID 88965808
methyl 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-hydroxybenzoate
CID 87249615
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136617919
4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoic acid
CID 59693276
N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide
CID 58209779
1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 162212641
3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid
CID 87892258
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 11213740
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoic acid
CID 87249686
2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
CID 76597848

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid (CID 90873279) is 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid is C/C(=N/NC(=O)c1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(C)cc2)c1O.
What is the InChIKey of 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The InChIKey is TXDFVQVPRLLTRC-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12-4-6-14(7-5-12)18-19(26)17(24-25(18)3)13(2)22-23-20(27)15-8-10-16(11-9-15)21(28)29/h4-11,26H,1-3H3,(H,23,27)(H,28,29)/b22-13-.
What are the key properties of 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid?
4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid has a molecular weight of 392.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 90873279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).