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

C16H21F3N4O4 — CID 135342085

IUPAC[2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CN1CC2(CC(n3cc([N+](=O)[O-])c(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H21F3N4O4/c1-10(24)27-14(2,3)7-21-8-15(9-21)4-11(5-15)22-6-12(23(25)26)13(20-22)16(17,18)19/h6,11H,4-5,7-9H2,1-3H3
InChIKeyFRNIHGZJGYAKDU-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.79
Rot. Bonds5

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

[2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate (PubChem CID 135342085) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 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-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate
PubChem CID135342085
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name[2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CN1CC2(CC(n3cc([N+](=O)[O-])c(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H21F3N4O4/c1-10(24)27-14(2,3)7-21-8-15(9-21)4-11(5-15)22-6-12(23(25)26)13(20-22)16(17,18)19/h6,11H,4-5,7-9H2,1-3H3
InChIKeyFRNIHGZJGYAKDU-UHFFFAOYSA-N
XLogP2.79
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

Tert-butyl 6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 135341959
6-[4-Nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-(oxan-4-yl)-2-azaspiro[3.3]heptane
CID 135342004
Tert-butyl 6-[4-nitro-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 135342031
[1-[6-[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate
CID 135342095
2-Methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol
CID 135342106
tert-Butyl 3-(3-(difluoromethyl)-4-nitro-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 146437543
Tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
CID 146437547
Tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
CID 146598611
2-Tert-butyl-3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylic acid
CID 146598791
Tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
CID 164596305
Tert-butyl 2-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 177175686
Tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 161415881

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-yl] acetate?
The IUPAC name of [2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate (CID 135342085) is [2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate.
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-yl] acetate?
The canonical SMILES for [2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate is CC(=O)OC(C)(C)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-yl] acetate?
The InChIKey is FRNIHGZJGYAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O4/c1-10(24)27-14(2,3)7-21-8-15(9-21)4-11(5-15)22-6-12(23(25)26)13(20-22)16(17,18)19/h6,11H,4-5,7-9H2,1-3H3.
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-yl] acetate?
[2-methyl-1-[6-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-2-yl] acetate has a molecular weight of 390.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-yl] acetate is sourced from PubChem (CID 135342085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).