(2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid

C10H13ClN2O2 — CID 170499477

IUPAC(2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C=CCCCl)cn1
InChIInChI=1S/C10H13ClN2O2/c1-8(10(14)15)13-7-9(6-12-13)4-2-3-5-11/h2,4,6-8H,3,5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyQSIMBRFORBUWRP-QMMMGPOBSA-N
MW228.68 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid

(2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid (PubChem CID 170499477) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid
PubChem CID170499477
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name(2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)n1cc(C=CCCCl)cn1
InChIInChI=1S/C10H13ClN2O2/c1-8(10(14)15)13-7-9(6-12-13)4-2-3-5-11/h2,4,6-8H,3,5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyQSIMBRFORBUWRP-QMMMGPOBSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid (CID 170499477) is (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid is C[C@@H](C(=O)O)n1cc(C=CCCCl)cn1.
What is the InChIKey of (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid?
The InChIKey is QSIMBRFORBUWRP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-8(10(14)15)13-7-9(6-12-13)4-2-3-5-11/h2,4,6-8H,3,5H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid has a molecular weight of 228.68 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorobut-1-enyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 170499477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).