ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate

C14H20F2N2O2 — CID 167439972

IUPACethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C14H20F2N2O2/c1-2-20-13(19)9-10-3-5-11(6-4-10)18-8-7-12(17-18)14(15)16/h7-8,10-11,14H,2-6,9H2,1H3
InChIKeySSYHMQIZEMWGNW-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate

ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate (PubChem CID 167439972) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
PubChem CID167439972
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Nameethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2ccc(C(F)F)n2)CC1
InChIInChI=1S/C14H20F2N2O2/c1-2-20-13(19)9-10-3-5-11(6-4-10)18-8-7-12(17-18)14(15)16/h7-8,10-11,14H,2-6,9H2,1H3
InChIKeySSYHMQIZEMWGNW-UHFFFAOYSA-N
XLogP3.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 137832393
methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 58437089
methyl (2S)-3-cyclopentyl-2-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 59233404
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 3-cyclopentyl-2-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 67313372
Methyl 3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 67388027
ethyl 4-methyl-2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)pentanoate
CID 71186683
ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)hexanoate
CID 71186777
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 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
CID 146599001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate (CID 167439972) is ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate is CCOC(=O)CC1CCC(n2ccc(C(F)F)n2)CC1.
What is the InChIKey of ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The InChIKey is SSYHMQIZEMWGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-2-20-13(19)9-10-3-5-11(6-4-10)18-8-7-12(17-18)14(15)16/h7-8,10-11,14H,2-6,9H2,1H3.
What are the key properties of ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate has a molecular weight of 286.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 167439972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).