3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole

C15H13F3N2O3 — CID 162403057

IUPAC3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole
SMILESCc1ccc([C@]2(C(F)(F)F)C[C@@H]2c2onc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13F3N2O3/c1-8-3-5-10(6-4-8)14(15(16,17)18)7-11(14)13-12(20(21)22)9(2)19-23-13/h3-6,11H,7H2,1-2H3/t11-,14-/m1/s1
InChIKeyYVMVVCSZLGWUED-BXUZGUMPSA-N
MW326.27 g/mol
LogP4.19
Rot. Bonds3

About 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole

3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole (PubChem CID 162403057) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole
PubChem CID162403057
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole
SMILESCc1ccc([C@]2(C(F)(F)F)C[C@@H]2c2onc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13F3N2O3/c1-8-3-5-10(6-4-8)14(15(16,17)18)7-11(14)13-12(20(21)22)9(2)19-23-13/h3-6,11H,7H2,1-2H3/t11-,14-/m1/s1
InChIKeyYVMVVCSZLGWUED-BXUZGUMPSA-N
XLogP4.19
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole (CID 162403057) is 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole is Cc1ccc([C@]2(C(F)(F)F)C[C@@H]2c2onc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole?
The InChIKey is YVMVVCSZLGWUED-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-8-3-5-10(6-4-8)14(15(16,17)18)7-11(14)13-12(20(21)22)9(2)19-23-13/h3-6,11H,7H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole?
3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole has a molecular weight of 326.27 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1S,2S)-2-(4-methylphenyl)-2-(trifluoromethyl)cyclopropyl]-4-nitro-1,2-oxazole is sourced from PubChem (CID 162403057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).