3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid

C15H18N2O2 — CID 783977

IUPAC3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1CCC(=O)O
InChIInChI=1S/C15H18N2O2/c1-11-14(8-9-15(18)19)12(2)17(16-11)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,19)
InChIKeyQERVLMFEJQUIMV-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.57
Rot. Bonds5

About 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid

3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid (PubChem CID 783977) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid
PubChem CID783977
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1CCC(=O)O
InChIInChI=1S/C15H18N2O2/c1-11-14(8-9-15(18)19)12(2)17(16-11)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,19)
InChIKeyQERVLMFEJQUIMV-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid (CID 783977) is 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid is Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid?
The InChIKey is QERVLMFEJQUIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-14(8-9-15(18)19)12(2)17(16-11)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid?
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 783977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).