N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide

C12H18F3N3O — CID 132597460

IUPACN-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide
SMILESCCCCCCNC(=O)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C12H18F3N3O/c1-3-4-5-6-7-16-11(19)18-9(2)8-10(17-18)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,19)
InChIKeyRGKKGVLCWWYCIY-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.35
Rot. Bonds5

About N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide

N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide (PubChem CID 132597460) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide
PubChem CID132597460
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide
SMILESCCCCCCNC(=O)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C12H18F3N3O/c1-3-4-5-6-7-16-11(19)18-9(2)8-10(17-18)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,19)
InChIKeyRGKKGVLCWWYCIY-UHFFFAOYSA-N
XLogP3.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.35
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-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide?
The IUPAC name of N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide (CID 132597460) is N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide?
The canonical SMILES for N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide is CCCCCCNC(=O)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide?
The InChIKey is RGKKGVLCWWYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-3-4-5-6-7-16-11(19)18-9(2)8-10(17-18)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,19).
What are the key properties of N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide?
N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide has a molecular weight of 277.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-5-methyl-3-(trifluoromethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 132597460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).