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

C12H12N2O2 — CID 7131733

IUPAC3-(1-phenylpyrazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16)
InChIKeyNBHCOIXHQRCPQV-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.89
Rot. Bonds4

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

3-(1-phenylpyrazol-4-yl)propanoic acid (PubChem CID 7131733) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(1-phenylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-phenylpyrazol-4-yl)propanoic acid
PubChem CID7131733
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(1-phenylpyrazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16)
InChIKeyNBHCOIXHQRCPQV-UHFFFAOYSA-N
XLogP1.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-phenylpyrazol-4-yl)propanoic acid (CID 7131733) is 3-(1-phenylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-phenylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-phenylpyrazol-4-yl)propanoic acid is O=C(O)CCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-(1-phenylpyrazol-4-yl)propanoic acid?
The InChIKey is NBHCOIXHQRCPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16).
What are the key properties of 3-(1-phenylpyrazol-4-yl)propanoic acid?
3-(1-phenylpyrazol-4-yl)propanoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 7131733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).