4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C13H17BrF3N3O — CID 4772396

IUPAC4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1CCCCC1NC(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H17BrF3N3O/c1-7-5-3-4-6-8(7)18-12(21)10-9(14)11(13(15,16)17)19-20(10)2/h7-8H,3-6H2,1-2H3,(H,18,21)
InChIKeyMZAOJKWGPVLRLB-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.51
Rot. Bonds2

About 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4772396) has the molecular formula C13H17BrF3N3O and a molecular weight of 368.20 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4772396
Molecular FormulaC13H17BrF3N3O
Molecular Weight368.20 g/mol
Exact Mass367.05
IUPAC Name4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1CCCCC1NC(=O)c1c(Br)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H17BrF3N3O/c1-7-5-3-4-6-8(7)18-12(21)10-9(14)11(13(15,16)17)19-20(10)2/h7-8H,3-6H2,1-2H3,(H,18,21)
InChIKeyMZAOJKWGPVLRLB-UHFFFAOYSA-N
XLogP3.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4772396) is 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC1CCCCC1NC(=O)c1c(Br)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MZAOJKWGPVLRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O/c1-7-5-3-4-6-8(7)18-12(21)10-9(14)11(13(15,16)17)19-20(10)2/h7-8H,3-6H2,1-2H3,(H,18,21).
What are the key properties of 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 368.20 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4772396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).