ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate

C13H18F2N2O2 — CID 162379617

IUPACethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C13H18F2N2O2/c1-2-19-13(18)9-3-5-10(6-4-9)17-8-7-11(16-17)12(14)15/h7-10,12H,2-6H2,1H3
InChIKeyQJTKOCCJCXJXCE-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.12
Rot. Bonds4

About ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 162379617) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID162379617
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Nameethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C13H18F2N2O2/c1-2-19-13(18)9-3-5-10(6-4-9)17-8-7-11(16-17)12(14)15/h7-10,12H,2-6H2,1H3
InChIKeyQJTKOCCJCXJXCE-UHFFFAOYSA-N
XLogP3.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-cyclopentyl-2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 59233409
Methyl 3-cyclopentyl-2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 67130796
Methyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598521
Ethyl 4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146598928
Methyl trans-4-[3-(Difluoromethyl)-4-nitro-1-pyrazolyl]cyclohexanecarboxylate
CID 146598944
Methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
CID 146599001
Ethyl trans-4-[3-(difluoromethyl)-4-nitro-pyrazol-1-yl]cyclohexanecarboxylate
CID 146599221
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
Ethyl 2-[1-methyl-4-[5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
CID 151598226
Ethyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 156823312
Ethyl 1-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 156823400

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 162379617) is ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2ccc(C(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is QJTKOCCJCXJXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-2-19-13(18)9-3-5-10(6-4-9)17-8-7-11(16-17)12(14)15/h7-10,12H,2-6H2,1H3.
What are the key properties of ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 272.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 162379617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).