3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide

C18H28F3N3O — CID 86679338

IUPAC3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)NC2CCCC(CCC(C)(C)C)C2)c1F
InChIInChI=1S/C18H28F3N3O/c1-18(2,3)9-8-11-6-5-7-12(10-11)22-17(25)13-14(15(19)20)23-24(4)16(13)21/h11-12,15H,5-10H2,1-4H3,(H,22,25)
InChIKeyUIQGTXYXTLKJFQ-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.61
Rot. Bonds5

About 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide (PubChem CID 86679338) has the molecular formula C18H28F3N3O and a molecular weight of 359.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide
PubChem CID86679338
Molecular FormulaC18H28F3N3O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Name3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)NC2CCCC(CCC(C)(C)C)C2)c1F
InChIInChI=1S/C18H28F3N3O/c1-18(2,3)9-8-11-6-5-7-12(10-11)22-17(25)13-14(15(19)20)23-24(4)16(13)21/h11-12,15H,5-10H2,1-4H3,(H,22,25)
InChIKeyUIQGTXYXTLKJFQ-UHFFFAOYSA-N
XLogP4.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide (CID 86679338) is 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide is Cn1nc(C(F)F)c(C(=O)NC2CCCC(CCC(C)(C)C)C2)c1F.
What is the InChIKey of 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide?
The InChIKey is UIQGTXYXTLKJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O/c1-18(2,3)9-8-11-6-5-7-12(10-11)22-17(25)13-14(15(19)20)23-24(4)16(13)21/h11-12,15H,5-10H2,1-4H3,(H,22,25).
What are the key properties of 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide has a molecular weight of 359.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86679338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).