2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid

C19H15ClN2O3S — CID 5290436

IUPAC2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCSc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1
InChIInChI=1S/C19H15ClN2O3S/c1-11-15(9-12-3-6-14(26-2)7-4-12)18(23)22(21-11)13-5-8-17(20)16(10-13)19(24)25/h3-10H,1-2H3,(H,24,25)/b15-9-
InChIKeyDBLQZSFXVCRUNY-DHDCSXOGSA-N
MW386.86 g/mol
LogP4.57
Rot. Bonds4

About 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid

2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 5290436) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID5290436
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCSc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1
InChIInChI=1S/C19H15ClN2O3S/c1-11-15(9-12-3-6-14(26-2)7-4-12)18(23)22(21-11)13-5-8-17(20)16(10-13)19(24)25/h3-10H,1-2H3,(H,24,25)/b15-9-
InChIKeyDBLQZSFXVCRUNY-DHDCSXOGSA-N
XLogP4.57
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 98438046
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CID 5428636
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CID 97465870
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
CID 97465873
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 5290436) is 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid is CSc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1.
What is the InChIKey of 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is DBLQZSFXVCRUNY-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-11-15(9-12-3-6-14(26-2)7-4-12)18(23)22(21-11)13-5-8-17(20)16(10-13)19(24)25/h3-10H,1-2H3,(H,24,25)/b15-9-.
What are the key properties of 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 386.86 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5290436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).