2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide

C17H13ClFN3O — CID 2104089

IUPAC2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESO=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C17H13ClFN3O/c18-10-16(23)20-15-11-22(14-4-2-1-3-5-14)21-17(15)12-6-8-13(19)9-7-12/h1-9,11H,10H2,(H,20,23)
InChIKeyWNTQWVSLHGBDEF-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.86
Rot. Bonds4

About 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide

2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide (PubChem CID 2104089) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide
PubChem CID2104089
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide
SMILESO=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C17H13ClFN3O/c18-10-16(23)20-15-11-22(14-4-2-1-3-5-14)21-17(15)12-6-8-13(19)9-7-12/h1-9,11H,10H2,(H,20,23)
InChIKeyWNTQWVSLHGBDEF-UHFFFAOYSA-N
XLogP3.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.86
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 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide (CID 2104089) is 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide is O=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide?
The InChIKey is WNTQWVSLHGBDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c18-10-16(23)20-15-11-22(14-4-2-1-3-5-14)21-17(15)12-6-8-13(19)9-7-12/h1-9,11H,10H2,(H,20,23).
What are the key properties of 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide?
2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide has a molecular weight of 329.76 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide is sourced from PubChem (CID 2104089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).