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

C13H19F2N3O2 — CID 146599001

IUPACmethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(n2cc(N)c(C(F)F)n2)CC1
InChIInChI=1S/C13H19F2N3O2/c1-20-11(19)6-8-2-4-9(5-3-8)18-7-10(16)12(17-18)13(14)15/h7-9,13H,2-6,16H2,1H3
InChIKeySGSGFOJELDNZPP-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.70
Rot. Bonds4

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

methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate (PubChem CID 146599001) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
PubChem CID146599001
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namemethyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(n2cc(N)c(C(F)F)n2)CC1
InChIInChI=1S/C13H19F2N3O2/c1-20-11(19)6-8-2-4-9(5-3-8)18-7-10(16)12(17-18)13(14)15/h7-9,13H,2-6,16H2,1H3
InChIKeySGSGFOJELDNZPP-UHFFFAOYSA-N
XLogP2.70
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate (CID 146599001) is methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate is COC(=O)CC1CCC(n2cc(N)c(C(F)F)n2)CC1.
What is the InChIKey of methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
The InChIKey is SGSGFOJELDNZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-20-11(19)6-8-2-4-9(5-3-8)18-7-10(16)12(17-18)13(14)15/h7-9,13H,2-6,16H2,1H3.
What are the key properties of methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate?
methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate has a molecular weight of 287.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 146599001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).