2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol

C14H19F3N4O3 — CID 135342106

IUPAC2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol
SMILESCC(C)(O)CN1CC2(CC(n3cc([N+](=O)[O-])c(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C14H19F3N4O3/c1-12(2,22)6-19-7-13(8-19)3-9(4-13)20-5-10(21(23)24)11(18-20)14(15,16)17/h5,9,22H,3-4,6-8H2,1-2H3
InChIKeyLGXKOVZUPKKORP-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.22
Rot. Bonds4

About 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol

2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol (PubChem CID 135342106) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol
PubChem CID135342106
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol
SMILESCC(C)(O)CN1CC2(CC(n3cc([N+](=O)[O-])c(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C14H19F3N4O3/c1-12(2,22)6-19-7-13(8-19)3-9(4-13)20-5-10(21(23)24)11(18-20)14(15,16)17/h5,9,22H,3-4,6-8H2,1-2H3
InChIKeyLGXKOVZUPKKORP-UHFFFAOYSA-N
XLogP2.22
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol (CID 135342106) is 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol is CC(C)(O)CN1CC2(CC(n3cc([N+](=O)[O-])c(C(F)(F)F)n3)C2)C1.
What is the InChIKey of 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol?
The InChIKey is LGXKOVZUPKKORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-12(2,22)6-19-7-13(8-19)3-9(4-13)20-5-10(21(23)24)11(18-20)14(15,16)17/h5,9,22H,3-4,6-8H2,1-2H3.
What are the key properties of 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol?
2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol has a molecular weight of 348.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol is sourced from PubChem (CID 135342106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).