3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole

C12H11N3O2 — CID 102526632

IUPAC3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)cc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2/c1-10-11(7-8-15(16)17)9-14(13-10)12-5-3-2-4-6-12/h2-9H,1H3/b8-7+
InChIKeyBETWXHCELPYKOT-BQYQJAHWSA-N
MW229.24 g/mol
LogP2.43
Rot. Bonds3

About 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole

3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole (PubChem CID 102526632) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole
PubChem CID102526632
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)cc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2/c1-10-11(7-8-15(16)17)9-14(13-10)12-5-3-2-4-6-12/h2-9H,1H3/b8-7+
InChIKeyBETWXHCELPYKOT-BQYQJAHWSA-N
XLogP2.43
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.43
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-4-[(E)-2-nitroethenyl]-1-phenylpyrazole?
The IUPAC name of 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole (CID 102526632) is 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole.
What is the SMILES notation for 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole?
The canonical SMILES for 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole is Cc1nn(-c2ccccc2)cc1/C=C/[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole?
The InChIKey is BETWXHCELPYKOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-10-11(7-8-15(16)17)9-14(13-10)12-5-3-2-4-6-12/h2-9H,1H3/b8-7+.
What are the key properties of 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole?
3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole has a molecular weight of 229.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-2-nitroethenyl]-1-phenylpyrazole is sourced from PubChem (CID 102526632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).