(2S)-2-(4-chloropyrazol-1-yl)propanoic acid

C6H7ClN2O2 — CID 7026118

IUPAC(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(Cl)cn1
InChIInChI=1S/C6H7ClN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)/t4-/m0/s1
InChIKeyWTNFOIQEOSAJAG-BYPYZUCNSA-N
MW174.59 g/mol
LogP1.18
Rot. Bonds2

About (2S)-2-(4-chloropyrazol-1-yl)propanoic acid

(2S)-2-(4-chloropyrazol-1-yl)propanoic acid (PubChem CID 7026118) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is (2S)-2-(4-chloropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
PubChem CID7026118
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(Cl)cn1
InChIInChI=1S/C6H7ClN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)/t4-/m0/s1
InChIKeyWTNFOIQEOSAJAG-BYPYZUCNSA-N
XLogP1.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloropyrazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(4-chloropyrazol-1-yl)propanoic acid (CID 7026118) is (2S)-2-(4-chloropyrazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-chloropyrazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(4-chloropyrazol-1-yl)propanoic acid is C[C@@H](C(=O)O)n1cc(Cl)cn1.
What is the InChIKey of (2S)-2-(4-chloropyrazol-1-yl)propanoic acid?
The InChIKey is WTNFOIQEOSAJAG-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-(4-chloropyrazol-1-yl)propanoic acid?
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid has a molecular weight of 174.59 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 7026118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).