5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H13ClF3N3O — CID 139722098

IUPAC5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)N(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C18H13ClF3N3O/c1-24-16(19)14(15(23-24)18(20,21)22)17(26)25(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyZZJURZYODMQCJD-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.07
Rot. Bonds3

About 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 139722098) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID139722098
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)N(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C18H13ClF3N3O/c1-24-16(19)14(15(23-24)18(20,21)22)17(26)25(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyZZJURZYODMQCJD-UHFFFAOYSA-N
XLogP5.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 139722098) is 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1nc(C(F)(F)F)c(C(=O)N(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZZJURZYODMQCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c1-24-16(19)14(15(23-24)18(20,21)22)17(26)25(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 379.77 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139722098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).