4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate

C17H12ClN4O2- — CID 8974334

IUPAC4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
SMILESO=C([O-])c1ccc(Cl)c(N/N=C\c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C17H13ClN4O2/c18-15-7-6-13(17(23)24)8-16(15)21-19-9-12-10-20-22(11-12)14-4-2-1-3-5-14/h1-11,21H,(H,23,24)/p-1/b19-9-
InChIKeyYHYSVEAKBQDLDS-OCKHKDLRSA-M
MW339.76 g/mol
LogP2.34
Rot. Bonds5

About 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate

4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate (PubChem CID 8974334) has the molecular formula C17H12ClN4O2- and a molecular weight of 339.76 g/mol. Its IUPAC name is 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
PubChem CID8974334
Molecular FormulaC17H12ClN4O2-
Molecular Weight339.76 g/mol
Exact Mass339.07
IUPAC Name4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
SMILESO=C([O-])c1ccc(Cl)c(N/N=C\c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C17H13ClN4O2/c18-15-7-6-13(17(23)24)8-16(15)21-19-9-12-10-20-22(11-12)14-4-2-1-3-5-14/h1-11,21H,(H,23,24)/p-1/b19-9-
InChIKeyYHYSVEAKBQDLDS-OCKHKDLRSA-M
XLogP2.34
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

2,5-dichloro-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 8980280
4-chloro-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoate
CID 8973525
4-chloro-3-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzoic acid
CID 8973444
4-ethyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 8980773
4-chloro-3-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 8973534
N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 8974541
3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8973463
4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate
CID 135846230
3-methyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]butanamide
CID 8981777
4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate
CID 8974239
N-[(1-phenylpyrazol-4-yl)methylideneamino]octanamide
CID 5101111
2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135725634

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate?
The IUPAC name of 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate (CID 8974334) is 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate is O=C([O-])c1ccc(Cl)c(N/N=C\c2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate?
The InChIKey is YHYSVEAKBQDLDS-OCKHKDLRSA-M. The full InChI is InChI=1S/C17H13ClN4O2/c18-15-7-6-13(17(23)24)8-16(15)21-19-9-12-10-20-22(11-12)14-4-2-1-3-5-14/h1-11,21H,(H,23,24)/p-1/b19-9-.
What are the key properties of 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate?
4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate has a molecular weight of 339.76 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2Z)-2-[(1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 8974334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).