3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid

C18H16N2O4 — CID 882240

IUPAC3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1OC
InChIInChI=1S/C18H16N2O4/c1-23-15-9-8-12(10-16(15)24-2)17-14(18(21)22)11-20(19-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,22)
InChIKeyTZYXKOWJIFWEAS-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.25
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid

3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 882240) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID882240
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1OC
InChIInChI=1S/C18H16N2O4/c1-23-15-9-8-12(10-16(15)24-2)17-14(18(21)22)11-20(19-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,22)
InChIKeyTZYXKOWJIFWEAS-UHFFFAOYSA-N
XLogP3.25
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 977138
(3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazol-4-YL)methanol
CID 2060907
4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1478012
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
3-(3-Amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 1087054
(2-Hydroxy-5-methoxyphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone
CID 2414358
1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
(NE)-N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 6898261
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
4-methyl-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
CID 44417462

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid (CID 882240) is 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is TZYXKOWJIFWEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-15-9-8-12(10-16(15)24-2)17-14(18(21)22)11-20(19-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,21,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid?
3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 882240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).