(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid

C13H14N2O2 — CID 70199884

IUPAC(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid
SMILESO=C(O)[C@@H](CCn1cccn1)c1ccccc1
InChIInChI=1S/C13H14N2O2/c16-13(17)12(11-5-2-1-3-6-11)7-10-15-9-4-8-14-15/h1-6,8-9,12H,7,10H2,(H,16,17)/t12-/m0/s1
InChIKeyPWMYRKCZHFRARJ-LBPRGKRZSA-N
MW230.27 g/mol
LogP2.14
Rot. Bonds5

About (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid

(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid (PubChem CID 70199884) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid
PubChem CID70199884
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid
SMILESO=C(O)[C@@H](CCn1cccn1)c1ccccc1
InChIInChI=1S/C13H14N2O2/c16-13(17)12(11-5-2-1-3-6-11)7-10-15-9-4-8-14-15/h1-6,8-9,12H,7,10H2,(H,16,17)/t12-/m0/s1
InChIKeyPWMYRKCZHFRARJ-LBPRGKRZSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
2,2-diphenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 110716549
N-(2-hydroxy-1-phenylethyl)-4-pyrazol-1-ylbutanamide
CID 91638874
3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
CID 81008633
4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid
CID 81009407
(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid
CID 70046251
(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95985415
(1R)-1-phenyl-2-pyrazol-1-ylethanol
CID 712326
N-[(2S)-2-phenylpropyl]-3-pyrazol-1-ylpropanamide
CID 92707865
2,2-diphenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90508606
2-phenyl-4-(1,2,4-triazol-1-yl)butanoate
CID 19095984
5-hydroxy-2-phenylpentanoic acid
CID 79006638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid?
The IUPAC name of (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid (CID 70199884) is (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid.
What is the SMILES notation for (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid?
The canonical SMILES for (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid is O=C(O)[C@@H](CCn1cccn1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid?
The InChIKey is PWMYRKCZHFRARJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17)12(11-5-2-1-3-6-11)7-10-15-9-4-8-14-15/h1-6,8-9,12H,7,10H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid?
(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid is sourced from PubChem (CID 70199884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).