1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid

C19H15ClN2O6 — CID 22111795

IUPAC1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C19H15ClN2O6/c1-27-15-4-3-5-16(28-2)17(15)14-9-13(19(25)26)21-22(14)10-6-7-12(20)11(8-10)18(23)24/h3-9H,1-2H3,(H,23,24)(H,25,26)
InChIKeyZLNUTYYWXGSBEJ-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.61
Rot. Bonds6

About 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid

1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 22111795) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID22111795
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC Name1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C19H15ClN2O6/c1-27-15-4-3-5-16(28-2)17(15)14-9-13(19(25)26)21-22(14)10-6-7-12(20)11(8-10)18(23)24/h3-9H,1-2H3,(H,23,24)(H,25,26)
InChIKeyZLNUTYYWXGSBEJ-UHFFFAOYSA-N
XLogP3.61
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 118395944
4-[5-(2,6-dimethoxyphenyl)-3-ethoxycarbonylpyrazol-1-yl]-2-propan-2-ylbenzoic acid
CID 54558396
5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 118395913
5-(2,6-dimethoxyphenyl)-1-[4-(methylcarbamoyl)naphthalen-1-yl]pyrazole-3-carboxylic acid
CID 23364588
1-(2-chlorophenyl)-5-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 82220353
1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
CID 23364597
5-(4-carboxyphenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735617
1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
CID 29269124
5-[4-(aminomethyl)phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735619
4-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 118568863
methyl (2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 118568645
2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100786009

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid (CID 22111795) is 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is ZLNUTYYWXGSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c1-27-15-4-3-5-16(28-2)17(15)14-9-13(19(25)26)21-22(14)10-6-7-12(20)11(8-10)18(23)24/h3-9H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid?
1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 402.79 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 22111795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).