1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol

C14H21F3N4O — CID 135341925

IUPAC1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CC2(CC(n3cc(N)c(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C14H21F3N4O/c1-12(2,22)6-20-7-13(8-20)3-9(4-13)21-5-10(18)11(19-21)14(15,16)17/h5,9,22H,3-4,6-8,18H2,1-2H3
InChIKeyYTAILQQHBVXBEI-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.89
Rot. Bonds3

About 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol

1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol (PubChem CID 135341925) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
PubChem CID135341925
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CC2(CC(n3cc(N)c(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C14H21F3N4O/c1-12(2,22)6-20-7-13(8-20)3-9(4-13)21-5-10(18)11(19-21)14(15,16)17/h5,9,22H,3-4,6-8,18H2,1-2H3
InChIKeyYTAILQQHBVXBEI-UHFFFAOYSA-N
XLogP1.89
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol (CID 135341925) is 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CC2(CC(n3cc(N)c(C(F)(F)F)n3)C2)C1.
What is the InChIKey of 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
The InChIKey is YTAILQQHBVXBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-12(2,22)6-20-7-13(8-20)3-9(4-13)21-5-10(18)11(19-21)14(15,16)17/h5,9,22H,3-4,6-8,18H2,1-2H3.
What are the key properties of 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol has a molecular weight of 318.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 135341925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).