2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid

C21H19ClN2O6 — CID 1104307

IUPAC2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C21H19ClN2O6/c1-11-14(7-12-8-17(28-2)19(30-4)18(9-12)29-3)20(25)24(23-11)13-5-6-16(22)15(10-13)21(26)27/h5-10H,1-4H3,(H,26,27)
InChIKeyHWVSETMSQJDWQX-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.87
Rot. Bonds6

About 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid

2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 1104307) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
PubChem CID1104307
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C21H19ClN2O6/c1-11-14(7-12-8-17(28-2)19(30-4)18(9-12)29-3)20(25)24(23-11)13-5-6-16(22)15(10-13)21(26)27/h5-10H,1-4H3,(H,26,27)
InChIKeyHWVSETMSQJDWQX-UHFFFAOYSA-N
XLogP3.87
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 98194963
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CID 1021417
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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CID 5290264
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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CID 98438046
4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 2921494
2-chloro-5-[(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253835
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436
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-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid (CID 1104307) is 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid is COc1cc(C=C2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc(OC)c1OC.
What is the InChIKey of 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is HWVSETMSQJDWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-11-14(7-12-8-17(28-2)19(30-4)18(9-12)29-3)20(25)24(23-11)13-5-6-16(22)15(10-13)21(26)27/h5-10H,1-4H3,(H,26,27).
What are the key properties of 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid?
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 430.84 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1104307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).