4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole

C10H12F3N3O3 — CID 136569527

IUPAC4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole
SMILESO=[N+]([O-])c1cnn(CC2CCCC(C(F)(F)F)O2)c1
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)9-3-1-2-8(19-9)6-15-5-7(4-14-15)16(17)18/h4-5,8-9H,1-3,6H2
InChIKeyVAPBQVOONCJUQP-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.29
Rot. Bonds3

About 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole

4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole (PubChem CID 136569527) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole
PubChem CID136569527
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole
SMILESO=[N+]([O-])c1cnn(CC2CCCC(C(F)(F)F)O2)c1
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)9-3-1-2-8(19-9)6-15-5-7(4-14-15)16(17)18/h4-5,8-9H,1-3,6H2
InChIKeyVAPBQVOONCJUQP-UHFFFAOYSA-N
XLogP2.29
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.29
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-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole?
The IUPAC name of 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole (CID 136569527) is 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole.
What is the SMILES notation for 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole?
The canonical SMILES for 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole is O=[N+]([O-])c1cnn(CC2CCCC(C(F)(F)F)O2)c1.
What is the InChIKey of 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole?
The InChIKey is VAPBQVOONCJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c11-10(12,13)9-3-1-2-8(19-9)6-15-5-7(4-14-15)16(17)18/h4-5,8-9H,1-3,6H2.
What are the key properties of 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole?
4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole has a molecular weight of 279.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[[6-(trifluoromethyl)oxan-2-yl]methyl]pyrazole is sourced from PubChem (CID 136569527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).