N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H19ClF3N3O — CID 59240345

IUPACN-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCC(C)c1ccccc1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C21H19ClF3N3O/c1-3-13(2)14-8-4-6-10-16(14)26-20(29)18-12-19(21(23,24)25)27-28(18)17-11-7-5-9-15(17)22/h4-13H,3H2,1-2H3,(H,26,29)
InChIKeyDDAAATVVRZNHAM-UHFFFAOYSA-N
MW421.85 g/mol
LogP6.31
Rot. Bonds5

About N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59240345) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59240345
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC NameN-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCC(C)c1ccccc1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C21H19ClF3N3O/c1-3-13(2)14-8-4-6-10-16(14)26-20(29)18-12-19(21(23,24)25)27-28(18)17-11-7-5-9-15(17)22/h4-13H,3H2,1-2H3,(H,26,29)
InChIKeyDDAAATVVRZNHAM-UHFFFAOYSA-N
XLogP6.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59240345) is N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCC(C)c1ccccc1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DDAAATVVRZNHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-3-13(2)14-8-4-6-10-16(14)26-20(29)18-12-19(21(23,24)25)27-28(18)17-11-7-5-9-15(17)22/h4-13H,3H2,1-2H3,(H,26,29).
What are the key properties of N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 421.85 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59240345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).