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

C14H21F2N3O2 — CID 167439907

IUPACethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2cc(N)c(C(F)F)n2)CC1
InChIInChI=1S/C14H21F2N3O2/c1-2-21-12(20)7-9-3-5-10(6-4-9)19-8-11(17)13(18-19)14(15)16/h8-10,14H,2-7,17H2,1H3
InChIKeyHOHPDIJBWBUCRW-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.09
Rot. Bonds5

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

ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate (PubChem CID 167439907) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
PubChem CID167439907
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Nameethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2cc(N)c(C(F)F)n2)CC1
InChIInChI=1S/C14H21F2N3O2/c1-2-21-12(20)7-9-3-5-10(6-4-9)19-8-11(17)13(18-19)14(15)16/h8-10,14H,2-7,17H2,1H3
InChIKeyHOHPDIJBWBUCRW-UHFFFAOYSA-N
XLogP3.09
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate (CID 167439907) is ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate is CCOC(=O)CC1CCC(n2cc(N)c(C(F)F)n2)CC1.
What is the InChIKey of ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The InChIKey is HOHPDIJBWBUCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-2-21-12(20)7-9-3-5-10(6-4-9)19-8-11(17)13(18-19)14(15)16/h8-10,14H,2-7,17H2,1H3.
What are the key properties of ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate has a molecular weight of 301.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 167439907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).