methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate

C13H17F2N3O2 — CID 164596412

IUPACmethyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(n1cc(N)c(C(F)F)n1)C2
InChIInChI=1S/C13H17F2N3O2/c1-20-12(19)7-2-13(3-7)4-8(5-13)18-6-9(16)10(17-18)11(14)15/h6-8,11H,2-5,16H2,1H3
InChIKeyWEZRUYNVVRTQFV-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate

methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate (PubChem CID 164596412) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate
PubChem CID164596412
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Namemethyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(n1cc(N)c(C(F)F)n1)C2
InChIInChI=1S/C13H17F2N3O2/c1-20-12(19)7-2-13(3-7)4-8(5-13)18-6-9(16)10(17-18)11(14)15/h6-8,11H,2-5,16H2,1H3
InChIKeyWEZRUYNVVRTQFV-UHFFFAOYSA-N
XLogP2.31
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate (CID 164596412) is methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(C1)CC(n1cc(N)c(C(F)F)n1)C2.
What is the InChIKey of methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate?
The InChIKey is WEZRUYNVVRTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-20-12(19)7-2-13(3-7)4-8(5-13)18-6-9(16)10(17-18)11(14)15/h6-8,11H,2-5,16H2,1H3.
What are the key properties of methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate?
methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 164596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).