4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one

C10H10F3N3O3 — CID 146470182

IUPAC4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
SMILESO=C1CCC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)9-8(16(18)19)5-15(14-9)6-1-3-7(17)4-2-6/h5-6H,1-4H2
InChIKeyYRYUPFUVAZUKNU-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.49
Rot. Bonds2

About 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one

4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one (PubChem CID 146470182) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
PubChem CID146470182
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
SMILESO=C1CCC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)9-8(16(18)19)5-15(14-9)6-1-3-7(17)4-2-6/h5-6H,1-4H2
InChIKeyYRYUPFUVAZUKNU-UHFFFAOYSA-N
XLogP2.49
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one (CID 146470182) is 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one is O=C1CCC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one?
The InChIKey is YRYUPFUVAZUKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c11-10(12,13)9-8(16(18)19)5-15(14-9)6-1-3-7(17)4-2-6/h5-6H,1-4H2.
What are the key properties of 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one?
4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one has a molecular weight of 277.20 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one is sourced from PubChem (CID 146470182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).