3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole

C13H15N3O2 — CID 3291615

IUPAC3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole
SMILESCc1cc(C)n(C(C[N+](=O)[O-])c2ccccc2)n1
InChIInChI=1S/C13H15N3O2/c1-10-8-11(2)16(14-10)13(9-15(17)18)12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3
InChIKeyYPOXKJXJKIWPRT-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.37
Rot. Bonds4

About 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole

3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole (PubChem CID 3291615) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole
PubChem CID3291615
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole
SMILESCc1cc(C)n(C(C[N+](=O)[O-])c2ccccc2)n1
InChIInChI=1S/C13H15N3O2/c1-10-8-11(2)16(14-10)13(9-15(17)18)12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3
InChIKeyYPOXKJXJKIWPRT-UHFFFAOYSA-N
XLogP2.37
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.37
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 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole (CID 3291615) is 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole is Cc1cc(C)n(C(C[N+](=O)[O-])c2ccccc2)n1.
What is the InChIKey of 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole?
The InChIKey is YPOXKJXJKIWPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10-8-11(2)16(14-10)13(9-15(17)18)12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole?
3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole has a molecular weight of 245.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-nitro-1-phenylethyl)pyrazole is sourced from PubChem (CID 3291615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).