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

C19H18N4O4 — CID 135635102

IUPAC4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)[nH]n(-c2ccccc2C)c1=O
InChIInChI=1S/C19H18N4O4/c1-12-6-4-5-7-17(12)22-19(24)15(13(2)21-22)11-20-16-9-8-14(23(25)26)10-18(16)27-3/h4-11,21H,1-3H3/b20-11+
InChIKeyWBZKWXBUHNKRAL-RGVLZGJSSA-N
MW366.38 g/mol
LogP3.45
Rot. Bonds5

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

4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one (PubChem CID 135635102) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
PubChem CID135635102
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)[nH]n(-c2ccccc2C)c1=O
InChIInChI=1S/C19H18N4O4/c1-12-6-4-5-7-17(12)22-19(24)15(13(2)21-22)11-20-16-9-8-14(23(25)26)10-18(16)27-3/h4-11,21H,1-3H3/b20-11+
InChIKeyWBZKWXBUHNKRAL-RGVLZGJSSA-N
XLogP3.45
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one (CID 135635102) is 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one is COc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)[nH]n(-c2ccccc2C)c1=O.
What is the InChIKey of 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is WBZKWXBUHNKRAL-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-6-4-5-7-17(12)22-19(24)15(13(2)21-22)11-20-16-9-8-14(23(25)26)10-18(16)27-3/h4-11,21H,1-3H3/b20-11+.
What are the key properties of 4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
4-[(2-methoxy-4-nitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 366.38 g/mol, XLogP of 3.45, 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-(2-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135635102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).