4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C14H21ClF3N3O — CID 4772040

IUPAC4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)CCCC(C)NC(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H21ClF3N3O/c1-8(2)6-5-7-9(3)19-13(22)11-10(15)12(14(16,17)18)20-21(11)4/h8-9H,5-7H2,1-4H3,(H,19,22)
InChIKeyWLBOIEROULCXTD-UHFFFAOYSA-N
MW339.79 g/mol
LogP4.04
Rot. Bonds6

About 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4772040) has the molecular formula C14H21ClF3N3O and a molecular weight of 339.79 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4772040
Molecular FormulaC14H21ClF3N3O
Molecular Weight339.79 g/mol
Exact Mass339.13
IUPAC Name4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)CCCC(C)NC(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H21ClF3N3O/c1-8(2)6-5-7-9(3)19-13(22)11-10(15)12(14(16,17)18)20-21(11)4/h8-9H,5-7H2,1-4H3,(H,19,22)
InChIKeyWLBOIEROULCXTD-UHFFFAOYSA-N
XLogP4.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4772040) is 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)CCCC(C)NC(=O)c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WLBOIEROULCXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClF3N3O/c1-8(2)6-5-7-9(3)19-13(22)11-10(15)12(14(16,17)18)20-21(11)4/h8-9H,5-7H2,1-4H3,(H,19,22).
What are the key properties of 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 339.79 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(6-methylheptan-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4772040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).