3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid

C21H22N4O2 — CID 16555818

IUPAC3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1ccc(Cn2nc(C)c(/C=N/Nc3cccc(C(=O)O)c3)c2C)cc1
InChIInChI=1S/C21H22N4O2/c1-14-7-9-17(10-8-14)13-25-16(3)20(15(2)24-25)12-22-23-19-6-4-5-18(11-19)21(26)27/h4-12,23H,13H2,1-3H3,(H,26,27)/b22-12+
InChIKeyWKOSTKYCEYLNBL-WSDLNYQXSA-N
MW362.43 g/mol
LogP4.00
Rot. Bonds6

About 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 16555818) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID16555818
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1ccc(Cn2nc(C)c(/C=N/Nc3cccc(C(=O)O)c3)c2C)cc1
InChIInChI=1S/C21H22N4O2/c1-14-7-9-17(10-8-14)13-25-16(3)20(15(2)24-25)12-22-23-19-6-4-5-18(11-19)21(26)27/h4-12,23H,13H2,1-3H3,(H,26,27)/b22-12+
InChIKeyWKOSTKYCEYLNBL-WSDLNYQXSA-N
XLogP4.00
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864
N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 9059269
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8974021
3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 24600346
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
3-[2-[(2-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 78596974
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid
CID 86814263
N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 3918515
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 8011552

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid (CID 16555818) is 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid is Cc1ccc(Cn2nc(C)c(/C=N/Nc3cccc(C(=O)O)c3)c2C)cc1.
What is the InChIKey of 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is WKOSTKYCEYLNBL-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-7-9-17(10-8-14)13-25-16(3)20(15(2)24-25)12-22-23-19-6-4-5-18(11-19)21(26)27/h4-12,23H,13H2,1-3H3,(H,26,27)/b22-12+.
What are the key properties of 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 16555818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).