(2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid

C12H11ClN2O2 — CID 97034148

IUPAC(2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C12H11ClN2O2/c1-8(12(16)17)15-7-10(6-14-15)9-3-2-4-11(13)5-9/h2-8H,1H3,(H,16,17)/t8-/m0/s1
InChIKeyCKPCCKCDYQBUGN-QMMMGPOBSA-N
MW250.69 g/mol
LogP2.85
Rot. Bonds3

About (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid (PubChem CID 97034148) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
PubChem CID97034148
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name(2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C12H11ClN2O2/c1-8(12(16)17)15-7-10(6-14-15)9-3-2-4-11(13)5-9/h2-8H,1H3,(H,16,17)/t8-/m0/s1
InChIKeyCKPCCKCDYQBUGN-QMMMGPOBSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-chlorophenyl)pyrazol-1-yl]butanoic acid
CID 102547341
(2R)-2-[4-(3-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 97034163
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
(2S)-2-[4-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 97034160
2-[4-(2-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 102547350
(2S)-2-[4-(2,6-dimethoxy-4-methylphenyl)pyrazol-1-yl]propanoic acid
CID 125435430
3-methyl-2-(4-phenylpyrazol-1-yl)butanoic acid
CID 62771313
2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504666
2-[4-[(2,6-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502901
(2S)-2-(4-phenylpyrazol-1-yl)-N-propylpropanamide
CID 100830723
(2R)-2-[4-[3-(2-methylpropoxy)phenyl]pyrazol-1-yl]propanamide
CID 97434347
3-(4-chloropyrazol-1-yl)butan-2-one
CID 61036179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid (CID 97034148) is (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(-c2cccc(Cl)c2)cn1.
What is the InChIKey of (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is CKPCCKCDYQBUGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8(12(16)17)15-7-10(6-14-15)9-3-2-4-11(13)5-9/h2-8H,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 250.69 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-chlorophenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 97034148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).