1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole

C12H11N3O2 — CID 12845054

IUPAC1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole
SMILESCn1nccc1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O2/c1-14-11(8-9-13-14)5-2-10-3-6-12(7-4-10)15(16)17/h2-9H,1H3/b5-2+
InChIKeyIIMNJKOJZMYOKP-GORDUTHDSA-N
MW229.24 g/mol
LogP2.50
Rot. Bonds3

About 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole

1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole (PubChem CID 12845054) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole.

Molecular Properties

Compound Name1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole
PubChem CID12845054
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole
SMILESCn1nccc1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O2/c1-14-11(8-9-13-14)5-2-10-3-6-12(7-4-10)15(16)17/h2-9H,1H3/b5-2+
InChIKeyIIMNJKOJZMYOKP-GORDUTHDSA-N
XLogP2.50
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 ≤ 52.50
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 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole?
The IUPAC name of 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole (CID 12845054) is 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole.
What is the SMILES notation for 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole?
The canonical SMILES for 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole is Cn1nccc1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole?
The InChIKey is IIMNJKOJZMYOKP-GORDUTHDSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-14-11(8-9-13-14)5-2-10-3-6-12(7-4-10)15(16)17/h2-9H,1H3/b5-2+.
What are the key properties of 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole?
1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole has a molecular weight of 229.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(E)-2-(4-nitrophenyl)ethenyl]pyrazole is sourced from PubChem (CID 12845054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).