3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid

C13H14N2O2 — CID 83894149

IUPAC3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
SMILESCc1ccc(-n2cc(CCC(=O)O)cn2)cc1
InChIInChI=1S/C13H14N2O2/c1-10-2-5-12(6-3-10)15-9-11(8-14-15)4-7-13(16)17/h2-3,5-6,8-9H,4,7H2,1H3,(H,16,17)
InChIKeySGBBUIDPKWLTQN-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.20
Rot. Bonds4

About 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid

3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid (PubChem CID 83894149) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
PubChem CID83894149
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
SMILESCc1ccc(-n2cc(CCC(=O)O)cn2)cc1
InChIInChI=1S/C13H14N2O2/c1-10-2-5-12(6-3-10)15-9-11(8-14-15)4-7-13(16)17/h2-3,5-6,8-9H,4,7H2,1H3,(H,16,17)
InChIKeySGBBUIDPKWLTQN-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid (CID 83894149) is 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid is Cc1ccc(-n2cc(CCC(=O)O)cn2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid?
The InChIKey is SGBBUIDPKWLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-2-5-12(6-3-10)15-9-11(8-14-15)4-7-13(16)17/h2-3,5-6,8-9H,4,7H2,1H3,(H,16,17).
What are the key properties of 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid?
3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 83894149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).