4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid

C16H20N4O3 — CID 86814263

IUPAC4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid
SMILESCCn1nc(C)c(/C=N/Nc2ccc(C(=O)O)cc2OC)c1C
InChIInChI=1S/C16H20N4O3/c1-5-20-11(3)13(10(2)19-20)9-17-18-14-7-6-12(16(21)22)8-15(14)23-4/h6-9,18H,5H2,1-4H3,(H,21,22)/b17-9+
InChIKeyYJHZTPGRSCNFND-RQZCQDPDSA-N
MW316.36 g/mol
LogP2.67
Rot. Bonds6

About 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid

4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid (PubChem CID 86814263) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid
PubChem CID86814263
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid
SMILESCCn1nc(C)c(/C=N/Nc2ccc(C(=O)O)cc2OC)c1C
InChIInChI=1S/C16H20N4O3/c1-5-20-11(3)13(10(2)19-20)9-17-18-14-7-6-12(16(21)22)8-15(14)23-4/h6-9,18H,5H2,1-4H3,(H,21,22)/b17-9+
InChIKeyYJHZTPGRSCNFND-RQZCQDPDSA-N
XLogP2.67
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
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'}

Analyze 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]pyridin-4-amine
CID 6208460
3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 16555818
3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8974021
3-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-4-methylbenzoic acid
CID 119219348
N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
CID 5422920
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3,4,5-trimethoxybenzamide
CID 4246879
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
4-tert-butyl-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]benzamide
CID 46292910
4-[(3-ethylimidazol-4-yl)methoxy]-3-methoxybenzoic acid
CID 66155090
3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid
CID 154911750

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid (CID 86814263) is 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid is CCn1nc(C)c(/C=N/Nc2ccc(C(=O)O)cc2OC)c1C.
What is the InChIKey of 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid?
The InChIKey is YJHZTPGRSCNFND-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-5-20-11(3)13(10(2)19-20)9-17-18-14-7-6-12(16(21)22)8-15(14)23-4/h6-9,18H,5H2,1-4H3,(H,21,22)/b17-9+.
What are the key properties of 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid?
4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-3-methoxybenzoic acid is sourced from PubChem (CID 86814263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).