3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid

C20H20N2O3 — CID 977145

IUPAC3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C20H20N2O3/c1-14(2)13-25-17-10-8-15(9-11-17)19-18(20(23)24)12-22(21-19)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24)
InChIKeyCHTCDJSNOVPGOL-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.27
Rot. Bonds6

About 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid

3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid (PubChem CID 977145) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid
PubChem CID977145
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C20H20N2O3/c1-14(2)13-25-17-10-8-15(9-11-17)19-18(20(23)24)12-22(21-19)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24)
InChIKeyCHTCDJSNOVPGOL-UHFFFAOYSA-N
XLogP4.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
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
4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1478012
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
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
3-[1-benzyl-3-(2-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526129
1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
ST51001558
CID 342056

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid (CID 977145) is 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid is CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is CHTCDJSNOVPGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14(2)13-25-17-10-8-15(9-11-17)19-18(20(23)24)12-22(21-19)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid?
3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 977145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).