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

C19H11Cl2F3N4O — CID 139068547

IUPACN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide
SMILESN#Cc1cc(NC(=O)Cc2ccccc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C19H11Cl2F3N4O/c20-14-7-12(19(22,23)24)8-15(21)18(14)28-16(9-13(10-25)27-28)26-17(29)6-11-4-2-1-3-5-11/h1-5,7-9H,6H2,(H,26,29)
InChIKeyNAEDRASNCHZXLH-UHFFFAOYSA-N
MW439.22 g/mol
LogP5.25
Rot. Bonds4

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

N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide (PubChem CID 139068547) has the molecular formula C19H11Cl2F3N4O and a molecular weight of 439.22 g/mol. Its IUPAC name is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide
PubChem CID139068547
Molecular FormulaC19H11Cl2F3N4O
Molecular Weight439.22 g/mol
Exact Mass438.03
IUPAC NameN-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide
SMILESN#Cc1cc(NC(=O)Cc2ccccc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C19H11Cl2F3N4O/c20-14-7-12(19(22,23)24)8-15(21)18(14)28-16(9-13(10-25)27-28)26-17(29)6-11-4-2-1-3-5-11/h1-5,7-9H,6H2,(H,26,29)
InChIKeyNAEDRASNCHZXLH-UHFFFAOYSA-N
XLogP5.25
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.22
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide?
The IUPAC name of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide (CID 139068547) is N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide.
What is the SMILES notation for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide?
The canonical SMILES for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide is N#Cc1cc(NC(=O)Cc2ccccc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide?
The InChIKey is NAEDRASNCHZXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O/c20-14-7-12(19(22,23)24)8-15(21)18(14)28-16(9-13(10-25)27-28)26-17(29)6-11-4-2-1-3-5-11/h1-5,7-9H,6H2,(H,26,29).
What are the key properties of N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide?
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide has a molecular weight of 439.22 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-phenylacetamide is sourced from PubChem (CID 139068547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).