2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane

C14H14N4O3 — CID 91208762

IUPAC2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane
SMILESC[N+](=O)[O-].Cn1cc(-c2ncco2)c(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O.CH3NO2/c1-16-9-11(13-14-7-8-17-13)12(15-16)10-5-3-2-4-6-10;1-2(3)4/h2-9H,1H3;1H3
InChIKeyVEBVBEIRDRLVGX-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.63
Rot. Bonds2

About 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane

2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane (PubChem CID 91208762) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane.

Molecular Properties

Compound Name2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane
PubChem CID91208762
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane
SMILESC[N+](=O)[O-].Cn1cc(-c2ncco2)c(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O.CH3NO2/c1-16-9-11(13-14-7-8-17-13)12(15-16)10-5-3-2-4-6-10;1-2(3)4/h2-9H,1H3;1H3
InChIKeyVEBVBEIRDRLVGX-UHFFFAOYSA-N
XLogP2.63
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane?
The IUPAC name of 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane (CID 91208762) is 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane.
What is the SMILES notation for 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane?
The canonical SMILES for 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane is C[N+](=O)[O-].Cn1cc(-c2ncco2)c(-c2ccccc2)n1.
What is the InChIKey of 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane?
The InChIKey is VEBVBEIRDRLVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O.CH3NO2/c1-16-9-11(13-14-7-8-17-13)12(15-16)10-5-3-2-4-6-10;1-2(3)4/h2-9H,1H3;1H3.
What are the key properties of 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane?
2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane has a molecular weight of 286.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-phenylpyrazol-4-yl)-1,3-oxazole;nitromethane is sourced from PubChem (CID 91208762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).