1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone

C12H17F2N3O — CID 160629086

IUPAC1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2cc(N)c(C(F)F)n2)CC1
InChIInChI=1S/C12H17F2N3O/c1-7(18)8-2-4-9(5-3-8)17-6-10(15)11(16-17)12(13)14/h6,8-9,12H,2-5,15H2,1H3
InChIKeyALILQJXDUIOXFZ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.72
Rot. Bonds3

About 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone

1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone (PubChem CID 160629086) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
PubChem CID160629086
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2cc(N)c(C(F)F)n2)CC1
InChIInChI=1S/C12H17F2N3O/c1-7(18)8-2-4-9(5-3-8)17-6-10(15)11(16-17)12(13)14/h6,8-9,12H,2-5,15H2,1H3
InChIKeyALILQJXDUIOXFZ-UHFFFAOYSA-N
XLogP2.72
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]cyclopentane-1-carboxamide
CID 132308714
tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate
CID 146598357
Methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598521
tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 146598626
Ethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598928
Methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
CID 146599001
4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid
CID 146599255
Methyl trans-4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexanecarboxylate
CID 146599312
Tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid
CID 146599374
4-[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]-3-methylcyclohexane-1-carboxylic acid
CID 146599648
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]formamide
CID 156490769
N-[3-(difluoromethyl)-1-(4-methylcyclohexyl)pyrazol-4-yl]formamide
CID 156523657

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone (CID 160629086) is 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone is CC(=O)C1CCC(n2cc(N)c(C(F)F)n2)CC1.
What is the InChIKey of 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone?
The InChIKey is ALILQJXDUIOXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-7(18)8-2-4-9(5-3-8)17-6-10(15)11(16-17)12(13)14/h6,8-9,12H,2-5,15H2,1H3.
What are the key properties of 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone?
1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone has a molecular weight of 257.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone is sourced from PubChem (CID 160629086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).