N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H18F3N3O — CID 47369495

IUPACN-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCn1cc(CNC(=O)C2CCCCC2C(F)(F)F)cn1
InChIInChI=1S/C13H18F3N3O/c1-19-8-9(7-18-19)6-17-12(20)10-4-2-3-5-11(10)13(14,15)16/h7-8,10-11H,2-6H2,1H3,(H,17,20)
InChIKeyBZDSHKBHDRRWFC-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.40
Rot. Bonds3

About N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 47369495) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID47369495
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCn1cc(CNC(=O)C2CCCCC2C(F)(F)F)cn1
InChIInChI=1S/C13H18F3N3O/c1-19-8-9(7-18-19)6-17-12(20)10-4-2-3-5-11(10)13(14,15)16/h7-8,10-11H,2-6H2,1H3,(H,17,20)
InChIKeyBZDSHKBHDRRWFC-UHFFFAOYSA-N
XLogP2.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclohexanecarboxamide
CID 1246452
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-adamantanecarboxamide
CID 3556765
2-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]butanamide
CID 19290567
N-[(1-ethylpyrazol-4-yl)methyl]cyclopentanecarboxamide
CID 39854803
(1S,11R)-2-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201268
1-[(1-Methylpyrazol-4-yl)methylamino]cyclohexane-1-carboxamide
CID 71971928
N-[3-(4-methylpyrazol-1-yl)propyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 72017633
2-[(1-Methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide
CID 75505392
2-(1-methylcyclohexyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 97241001
N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide
CID 69122518
(2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 177043363
1-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxamide
CID 177969717

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 47369495) is N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is Cn1cc(CNC(=O)C2CCCCC2C(F)(F)F)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is BZDSHKBHDRRWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-19-8-9(7-18-19)6-17-12(20)10-4-2-3-5-11(10)13(14,15)16/h7-8,10-11H,2-6H2,1H3,(H,17,20).
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 47369495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).