1-[(4-ethenylphenyl)methyl]-4-nitropyrazole

C12H11N3O2 — CID 91823815

IUPAC1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
SMILESC=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H11N3O2/c1-2-10-3-5-11(6-4-10)8-14-9-12(7-13-14)15(16)17/h2-7,9H,1,8H2
InChIKeyBCPASKZTWWSPHW-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.48
Rot. Bonds4

About 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole

1-[(4-ethenylphenyl)methyl]-4-nitropyrazole (PubChem CID 91823815) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
PubChem CID91823815
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
SMILESC=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H11N3O2/c1-2-10-3-5-11(6-4-10)8-14-9-12(7-13-14)15(16)17/h2-7,9H,1,8H2
InChIKeyBCPASKZTWWSPHW-UHFFFAOYSA-N
XLogP2.48
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.48
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-[(4-ethenylphenyl)methyl]-4-nitropyrazole?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole (CID 91823815) is 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole is C=Cc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole?
The InChIKey is BCPASKZTWWSPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-10-3-5-11(6-4-10)8-14-9-12(7-13-14)15(16)17/h2-7,9H,1,8H2.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole?
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole has a molecular weight of 229.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 91823815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).