2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid

C13H14N2O2 — CID 83894109

IUPAC2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccccc2)cc1C(C)C(=O)O
InChIInChI=1S/C13H14N2O2/c1-9(13(16)17)12-8-15(14-10(12)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17)
InChIKeyNXKJVEHNOYSVNQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.37
Rot. Bonds3

About 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid

2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid (PubChem CID 83894109) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
PubChem CID83894109
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccccc2)cc1C(C)C(=O)O
InChIInChI=1S/C13H14N2O2/c1-9(13(16)17)12-8-15(14-10(12)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17)
InChIKeyNXKJVEHNOYSVNQ-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid (CID 83894109) is 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid is Cc1nn(-c2ccccc2)cc1C(C)C(=O)O.
What is the InChIKey of 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid?
The InChIKey is NXKJVEHNOYSVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(13(16)17)12-8-15(14-10(12)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17).
What are the key properties of 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid?
2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 83894109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).