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

C18H16N4O4 — CID 5189131

IUPAC4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H16N4O4/c1-12-15(18(23)21(20-12)13-6-4-3-5-7-13)11-19-16-9-8-14(22(24)25)10-17(16)26-2/h3-11,20H,1-2H3/b19-11+
InChIKeyPKWBVUOPOAOMQE-YBFXNURJSA-N
MW352.35 g/mol
LogP3.14
Rot. Bonds5

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

4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 5189131) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID5189131
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H16N4O4/c1-12-15(18(23)21(20-12)13-6-4-3-5-7-13)11-19-16-9-8-14(22(24)25)10-17(16)26-2/h3-11,20H,1-2H3/b19-11+
InChIKeyPKWBVUOPOAOMQE-YBFXNURJSA-N
XLogP3.14
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
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'}

Analyze 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 5189131) is 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is PKWBVUOPOAOMQE-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12-15(18(23)21(20-12)13-6-4-3-5-7-13)11-19-16-9-8-14(22(24)25)10-17(16)26-2/h3-11,20H,1-2H3/b19-11+.
What are the key properties of 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 352.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 5189131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).