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

C19H17N5O6 — CID 135497106

IUPAC4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCOc1c(/N=C/c2c(C)[nH]n(-c3ccccc3C)c2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O6/c1-11-6-4-5-7-16(11)22-19(25)14(12(2)21-22)10-20-15-8-13(23(26)27)9-17(24(28)29)18(15)30-3/h4-10,21H,1-3H3/b20-10+
InChIKeyLHIUSUPKSDVWQM-KEBDBYFISA-N
MW411.37 g/mol
LogP3.36
Rot. Bonds6

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

4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one (PubChem CID 135497106) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is 4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
PubChem CID135497106
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC Name4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCOc1c(/N=C/c2c(C)[nH]n(-c3ccccc3C)c2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O6/c1-11-6-4-5-7-16(11)22-19(25)14(12(2)21-22)10-20-15-8-13(23(26)27)9-17(24(28)29)18(15)30-3/h4-10,21H,1-3H3/b20-10+
InChIKeyLHIUSUPKSDVWQM-KEBDBYFISA-N
XLogP3.36
TPSA145.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one (CID 135497106) is 4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one is COc1c(/N=C/c2c(C)[nH]n(-c3ccccc3C)c2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is LHIUSUPKSDVWQM-KEBDBYFISA-N. The full InChI is InChI=1S/C19H17N5O6/c1-11-6-4-5-7-16(11)22-19(25)14(12(2)21-22)10-20-15-8-13(23(26)27)9-17(24(28)29)18(15)30-3/h4-10,21H,1-3H3/b20-10+.
What are the key properties of 4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 411.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135497106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).