1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole

C10H12F3N3O4 — CID 170591706

IUPAC1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c([N+](=O)[O-])c1OCC1CCOC1
InChIInChI=1S/C10H12F3N3O4/c1-15-9(20-5-6-2-3-19-4-6)7(16(17)18)8(14-15)10(11,12)13/h6H,2-5H2,1H3
InChIKeyUSYUSKDMGOCXSY-UHFFFAOYSA-N
MW295.22 g/mol
LogP1.76
Rot. Bonds4

About 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole

1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole (PubChem CID 170591706) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole
PubChem CID170591706
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Name1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c([N+](=O)[O-])c1OCC1CCOC1
InChIInChI=1S/C10H12F3N3O4/c1-15-9(20-5-6-2-3-19-4-6)7(16(17)18)8(14-15)10(11,12)13/h6H,2-5H2,1H3
InChIKeyUSYUSKDMGOCXSY-UHFFFAOYSA-N
XLogP1.76
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
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'}

Analyze 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole (CID 170591706) is 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1OCC1CCOC1.
What is the InChIKey of 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole?
The InChIKey is USYUSKDMGOCXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-15-9(20-5-6-2-3-19-4-6)7(16(17)18)8(14-15)10(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole?
1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole has a molecular weight of 295.22 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170591706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).