2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid

C20H15ClN2O3 — CID 97465873

IUPAC2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\C=C/c1ccccc1
InChIInChI=1S/C20H15ClN2O3/c1-13-16(9-5-8-14-6-3-2-4-7-14)19(24)23(22-13)15-10-11-18(21)17(12-15)20(25)26/h2-12H,1H3,(H,25,26)/b8-5-,16-9-
InChIKeyJQXFJEMPUVAMAM-VDNNZNEESA-N
MW366.80 g/mol
LogP4.40
Rot. Bonds4

About 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid

2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid (PubChem CID 97465873) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
PubChem CID97465873
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\C=C/c1ccccc1
InChIInChI=1S/C20H15ClN2O3/c1-13-16(9-5-8-14-6-3-2-4-7-14)19(24)23(22-13)15-10-11-18(21)17(12-15)20(25)26/h2-12H,1H3,(H,25,26)/b8-5-,16-9-
InChIKeyJQXFJEMPUVAMAM-VDNNZNEESA-N
XLogP4.40
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[(4Z)-3-methyl-4-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-5-oxopyrazol-1-yl]benzoate
CID 7256401
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 5441504
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid (CID 97465873) is 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\C=C/c1ccccc1.
What is the InChIKey of 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is JQXFJEMPUVAMAM-VDNNZNEESA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-13-16(9-5-8-14-6-3-2-4-7-14)19(24)23(22-13)15-10-11-18(21)17(12-15)20(25)26/h2-12H,1H3,(H,25,26)/b8-5-,16-9-.
What are the key properties of 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid?
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 366.80 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 97465873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).