2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide

C12H7ClF2N4O — CID 141374398

IUPAC2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide
SMILESN#Cc1cc(NC(=O)CCl)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C12H7ClF2N4O/c13-5-12(20)17-11-4-8(6-16)18-19(11)10-2-1-7(14)3-9(10)15/h1-4H,5H2,(H,17,20)
InChIKeyMPRLFNBODFKTQX-UHFFFAOYSA-N
MW296.66 g/mol
LogP2.20
Rot. Bonds3

About 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide

2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide (PubChem CID 141374398) has the molecular formula C12H7ClF2N4O and a molecular weight of 296.66 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide
PubChem CID141374398
Molecular FormulaC12H7ClF2N4O
Molecular Weight296.66 g/mol
Exact Mass296.03
IUPAC Name2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide
SMILESN#Cc1cc(NC(=O)CCl)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C12H7ClF2N4O/c13-5-12(20)17-11-4-8(6-16)18-19(11)10-2-1-7(14)3-9(10)15/h1-4H,5H2,(H,17,20)
InChIKeyMPRLFNBODFKTQX-UHFFFAOYSA-N
XLogP2.20
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.66
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide (CID 141374398) is 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide is N#Cc1cc(NC(=O)CCl)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is MPRLFNBODFKTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4O/c13-5-12(20)17-11-4-8(6-16)18-19(11)10-2-1-7(14)3-9(10)15/h1-4H,5H2,(H,17,20).
What are the key properties of 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide?
2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 296.66 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 141374398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).