N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H28F3N3O — CID 89455618

IUPACN-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCCCC1CCCCC1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C18H28F3N3O/c1-3-4-5-6-9-13-10-7-8-11-15(13)22-17(25)14-12-24(2)23-16(14)18(19,20)21/h12-13,15H,3-11H2,1-2H3,(H,22,25)
InChIKeyIWLSHRFFDKKNIE-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.70
Rot. Bonds7

About N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 89455618) has the molecular formula C18H28F3N3O and a molecular weight of 359.44 g/mol. Its IUPAC name is N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID89455618
Molecular FormulaC18H28F3N3O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC NameN-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCCCC1CCCCC1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C18H28F3N3O/c1-3-4-5-6-9-13-10-7-8-11-15(13)22-17(25)14-12-24(2)23-16(14)18(19,20)21/h12-13,15H,3-11H2,1-2H3,(H,22,25)
InChIKeyIWLSHRFFDKKNIE-UHFFFAOYSA-N
XLogP4.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 89455618) is N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCCCCCC1CCCCC1NC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IWLSHRFFDKKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O/c1-3-4-5-6-9-13-10-7-8-11-15(13)22-17(25)14-12-24(2)23-16(14)18(19,20)21/h12-13,15H,3-11H2,1-2H3,(H,22,25).
What are the key properties of N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 359.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hexylcyclohexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 89455618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).