5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one

C17H15N5O3 — CID 135446716

IUPAC5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O3/c1-12-16(17(23)21(20-12)14-5-3-2-4-6-14)11-18-19-13-7-9-15(10-8-13)22(24)25/h2-11,19-20H,1H3/b18-11+
InChIKeySKDRPZQXIVQJQZ-WOJGMQOQSA-N
MW337.34 g/mol
LogP2.83
Rot. Bonds5

About 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 135446716) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID135446716
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O3/c1-12-16(17(23)21(20-12)14-5-3-2-4-6-14)11-18-19-13-7-9-15(10-8-13)22(24)25/h2-11,19-20H,1H3/b18-11+
InChIKeySKDRPZQXIVQJQZ-WOJGMQOQSA-N
XLogP2.83
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one (CID 135446716) is 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is SKDRPZQXIVQJQZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-12-16(17(23)21(20-12)14-5-3-2-4-6-14)11-18-19-13-7-9-15(10-8-13)22(24)25/h2-11,19-20H,1H3/b18-11+.
What are the key properties of 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 337.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135446716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).