2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide

C13H6Cl3F3N4O — CID 123228523

IUPAC2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
SMILESN#Cc1cc(NC(=O)CCl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C13H6Cl3F3N4O/c14-4-11(24)21-10-3-7(5-20)22-23(10)12-8(15)1-6(2-9(12)16)13(17,18)19/h1-3H,4H2,(H,21,24)
InChIKeyMKMFWAVZKZXUER-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.25
Rot. Bonds3

About 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide

2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (PubChem CID 123228523) has the molecular formula C13H6Cl3F3N4O and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
PubChem CID123228523
Molecular FormulaC13H6Cl3F3N4O
Molecular Weight397.57 g/mol
Exact Mass395.96
IUPAC Name2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
SMILESN#Cc1cc(NC(=O)CCl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C13H6Cl3F3N4O/c14-4-11(24)21-10-3-7(5-20)22-23(10)12-8(15)1-6(2-9(12)16)13(17,18)19/h1-3H,4H2,(H,21,24)
InChIKeyMKMFWAVZKZXUER-UHFFFAOYSA-N
XLogP4.25
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.25
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-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (CID 123228523) is 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide is N#Cc1cc(NC(=O)CCl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The InChIKey is MKMFWAVZKZXUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3N4O/c14-4-11(24)21-10-3-7(5-20)22-23(10)12-8(15)1-6(2-9(12)16)13(17,18)19/h1-3H,4H2,(H,21,24).
What are the key properties of 2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
2-chloro-N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.25, 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-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 123228523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).