N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide

C16H25F2N3O — CID 69122518

IUPACN-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide
SMILESCC(CCC1CCCCC1)C(F)(F)NC(=O)c1cnn(C)c1
InChIInChI=1S/C16H25F2N3O/c1-12(8-9-13-6-4-3-5-7-13)16(17,18)20-15(22)14-10-19-21(2)11-14/h10-13H,3-9H2,1-2H3,(H,20,22)
InChIKeyIQCGZQLRZLLIDG-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.74
Rot. Bonds6

About N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide

N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide (PubChem CID 69122518) has the molecular formula C16H25F2N3O and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide
PubChem CID69122518
Molecular FormulaC16H25F2N3O
Molecular Weight313.39 g/mol
Exact Mass313.20
IUPAC NameN-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide
SMILESCC(CCC1CCCCC1)C(F)(F)NC(=O)c1cnn(C)c1
InChIInChI=1S/C16H25F2N3O/c1-12(8-9-13-6-4-3-5-7-13)16(17,18)20-15(22)14-10-19-21(2)11-14/h10-13H,3-9H2,1-2H3,(H,20,22)
InChIKeyIQCGZQLRZLLIDG-UHFFFAOYSA-N
XLogP3.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide (CID 69122518) is N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide is CC(CCC1CCCCC1)C(F)(F)NC(=O)c1cnn(C)c1.
What is the InChIKey of N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is IQCGZQLRZLLIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O/c1-12(8-9-13-6-4-3-5-7-13)16(17,18)20-15(22)14-10-19-21(2)11-14/h10-13H,3-9H2,1-2H3,(H,20,22).
What are the key properties of N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide?
N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 313.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 69122518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).