1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride

C12H11ClN2O — CID 58117230

IUPAC1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride
SMILESC[C@@H](c1ccccc1)n1cc(C(=O)Cl)cn1
InChIInChI=1S/C12H11ClN2O/c1-9(10-5-3-2-4-6-10)15-8-11(7-14-15)12(13)16/h2-9H,1H3/t9-/m0/s1
InChIKeyBJDLHSPLQVQKLC-VIFPVBQESA-N
MW234.69 g/mol
LogP2.87
Rot. Bonds3

About 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride

1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride (PubChem CID 58117230) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride
PubChem CID58117230
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride
SMILESC[C@@H](c1ccccc1)n1cc(C(=O)Cl)cn1
InChIInChI=1S/C12H11ClN2O/c1-9(10-5-3-2-4-6-10)15-8-11(7-14-15)12(13)16/h2-9H,1H3/t9-/m0/s1
InChIKeyBJDLHSPLQVQKLC-VIFPVBQESA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride?
The IUPAC name of 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride (CID 58117230) is 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride?
The canonical SMILES for 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride is C[C@@H](c1ccccc1)n1cc(C(=O)Cl)cn1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride?
The InChIKey is BJDLHSPLQVQKLC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-9(10-5-3-2-4-6-10)15-8-11(7-14-15)12(13)16/h2-9H,1H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride?
1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride has a molecular weight of 234.69 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride is sourced from PubChem (CID 58117230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).