3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid

C19H16Cl2N4O2 — CID 8974021

IUPAC3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N\Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C19H16Cl2N4O2/c1-12-15(18(21)25(24-12)11-13-5-3-2-4-6-13)10-22-23-17-9-14(19(26)27)7-8-16(17)20/h2-10,23H,11H2,1H3,(H,26,27)/b22-10-
InChIKeyHJAIFWOKRWXPQV-YVNNLAQVSA-N
MW403.27 g/mol
LogP4.69
Rot. Bonds6

About 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid

3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid (PubChem CID 8974021) has the molecular formula C19H16Cl2N4O2 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid
PubChem CID8974021
Molecular FormulaC19H16Cl2N4O2
Molecular Weight403.27 g/mol
Exact Mass402.07
IUPAC Name3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N\Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C19H16Cl2N4O2/c1-12-15(18(21)25(24-12)11-13-5-3-2-4-6-13)10-22-23-17-9-14(19(26)27)7-8-16(17)20/h2-10,23H,11H2,1H3,(H,26,27)/b22-10-
InChIKeyHJAIFWOKRWXPQV-YVNNLAQVSA-N
XLogP4.69
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.69
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'}

Analyze 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic 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

[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
CID 25379440
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridin-2-amine
CID 3464689
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 16555818
4-chloro-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 8973526
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316254

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid (CID 8974021) is 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid is Cc1nn(Cc2ccccc2)c(Cl)c1/C=N\Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid?
The InChIKey is HJAIFWOKRWXPQV-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2/c1-12-15(18(21)25(24-12)11-13-5-3-2-4-6-13)10-22-23-17-9-14(19(26)27)7-8-16(17)20/h2-10,23H,11H2,1H3,(H,26,27)/b22-10-.
What are the key properties of 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid?
3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid has a molecular weight of 403.27 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid is sourced from PubChem (CID 8974021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).