2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid

C18H15ClN4O2 — CID 45327494

IUPAC2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15ClN4O2/c1-12-15(17(19)23(22-12)13-7-3-2-4-8-13)11-20-21-16-10-6-5-9-14(16)18(24)25/h2-11,21H,1H3,(H,24,25)/b20-11+
InChIKeyCAWYWTKODKFFGA-RGVLZGJSSA-N
MW354.80 g/mol
LogP3.98
Rot. Bonds5

About 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid

2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 45327494) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID45327494
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15ClN4O2/c1-12-15(17(19)23(22-12)13-7-3-2-4-8-13)11-20-21-16-10-6-5-9-14(16)18(24)25/h2-11,21H,1H3,(H,24,25)/b20-11+
InChIKeyCAWYWTKODKFFGA-RGVLZGJSSA-N
XLogP3.98
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6046242
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6530135
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6070242
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]aniline
CID 7301273
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-hydroxybenzamide
CID 4040988
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]naphthalen-2-amine
CID 3669791
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135454378
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 7334401

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid (CID 45327494) is 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is CAWYWTKODKFFGA-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-12-15(17(19)23(22-12)13-7-3-2-4-8-13)11-20-21-16-10-6-5-9-14(16)18(24)25/h2-11,21H,1H3,(H,24,25)/b20-11+.
What are the key properties of 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid?
2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 354.80 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 45327494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).