(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid

C13H14N2O2 — CID 70046251

IUPAC(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Cn1cccn1
InChIInChI=1S/C13H14N2O2/c16-13(17)12(10-15-8-4-7-14-15)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,16,17)/t12-/m0/s1
InChIKeyCLGXCTYYJYVDBN-LBPRGKRZSA-N
MW230.27 g/mol
LogP1.83
Rot. Bonds5

About (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid

(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid (PubChem CID 70046251) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid
PubChem CID70046251
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Cn1cccn1
InChIInChI=1S/C13H14N2O2/c16-13(17)12(10-15-8-4-7-14-15)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,16,17)/t12-/m0/s1
InChIKeyCLGXCTYYJYVDBN-LBPRGKRZSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-benzyl-3-pyrazol-1-ylpropanoate
CID 22910248
2-benzyl-3-imidazol-1-ylpropanoic acid
CID 15018131
1-(1-phenylpropan-2-ylamino)-3-pyrazol-1-ylpropan-2-ol
CID 63011260
2-benzyl-6-imidazol-1-ylhexanoic acid
CID 70440938
(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid
CID 70199884
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
(1R)-1-phenyl-2-pyrazol-1-ylethanol
CID 712326
2-benzylbutanedioic acid;ethanol
CID 174894815
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
3,3-difluoro-4-phenylmethoxy-1-pyrazol-1-ylbutan-2-ol
CID 175133057
4-amino-2-benzylbutanoic acid
CID 16679765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid (CID 70046251) is (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)Cn1cccn1.
What is the InChIKey of (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid?
The InChIKey is CLGXCTYYJYVDBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17)12(10-15-8-4-7-14-15)9-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid?
(2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid has a molecular weight of 230.27 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 70046251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).