2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C20H17ClN2O5 — CID 98194963

IUPAC2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC
InChIInChI=1S/C20H17ClN2O5/c1-11-14(8-12-4-7-17(27-2)18(9-12)28-3)19(24)23(22-11)13-5-6-16(21)15(10-13)20(25)26/h4-10H,1-3H3,(H,25,26)/b14-8+
InChIKeyTXBYVGZQPNRXOD-RIYZIHGNSA-N
MW400.82 g/mol
LogP3.86
Rot. Bonds5

About 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 98194963) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID98194963
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC
InChIInChI=1S/C20H17ClN2O5/c1-11-14(8-12-4-7-17(27-2)18(9-12)28-3)19(24)23(22-11)13-5-6-16(21)15(10-13)20(25)26/h4-10H,1-3H3,(H,25,26)/b14-8+
InChIKeyTXBYVGZQPNRXOD-RIYZIHGNSA-N
XLogP3.86
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
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CID 5290264
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 98194963) is 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC.
What is the InChIKey of 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is TXBYVGZQPNRXOD-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-11-14(8-12-4-7-17(27-2)18(9-12)28-3)19(24)23(22-11)13-5-6-16(21)15(10-13)20(25)26/h4-10H,1-3H3,(H,25,26)/b14-8+.
What are the key properties of 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 400.82 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 98194963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).