1-phenyl-5-propylpyrazole-4-carboxylic acid

C13H14N2O2 — CID 2777578

IUPAC1-phenyl-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)
InChIKeyCBYITWPSSDTYTN-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.52
Rot. Bonds4

About 1-phenyl-5-propylpyrazole-4-carboxylic acid

1-phenyl-5-propylpyrazole-4-carboxylic acid (PubChem CID 2777578) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-phenyl-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-5-propylpyrazole-4-carboxylic acid
PubChem CID2777578
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-phenyl-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)
InChIKeyCBYITWPSSDTYTN-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-phenyl-5-propylpyrazole-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

1-phenyl-1H-pyrazole-4-carboxylic acid
CID 121026
3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 688699
1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid
CID 2777583
2-Pyrazolylbenzoic acid
CID 4738383
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2826762
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 612275
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-phenyl-5-propylpyrazole-4-carboxylic acid (CID 2777578) is 1-phenyl-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-phenyl-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-phenyl-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)cnn1-c1ccccc1.
What is the InChIKey of 1-phenyl-5-propylpyrazole-4-carboxylic acid?
The InChIKey is CBYITWPSSDTYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17).
What are the key properties of 1-phenyl-5-propylpyrazole-4-carboxylic acid?
1-phenyl-5-propylpyrazole-4-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2777578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).