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

C18H15N5O6 — CID 3917001

IUPAC4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccccc1-n1[nH]c(C)c(/C=N/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O
InChIInChI=1S/C18H15N5O6/c1-10-5-3-4-6-15(10)21-18(25)13(11(2)20-21)9-19-14-7-12(22(26)27)8-16(17(14)24)23(28)29/h3-9,20,24H,1-2H3/b19-9+
InChIKeyWKAISMHXLANGQY-DJKKODMXSA-N
MW397.35 g/mol
LogP3.06
Rot. Bonds5

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

4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one (PubChem CID 3917001) has the molecular formula C18H15N5O6 and a molecular weight of 397.35 g/mol. Its IUPAC name is 4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
PubChem CID3917001
Molecular FormulaC18H15N5O6
Molecular Weight397.35 g/mol
Exact Mass397.10
IUPAC Name4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccccc1-n1[nH]c(C)c(/C=N/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O
InChIInChI=1S/C18H15N5O6/c1-10-5-3-4-6-15(10)21-18(25)13(11(2)20-21)9-19-14-7-12(22(26)27)8-16(17(14)24)23(28)29/h3-9,20,24H,1-2H3/b19-9+
InChIKeyWKAISMHXLANGQY-DJKKODMXSA-N
XLogP3.06
TPSA156.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one (CID 3917001) is 4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one is Cc1ccccc1-n1[nH]c(C)c(/C=N/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1=O.
What is the InChIKey of 4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is WKAISMHXLANGQY-DJKKODMXSA-N. The full InChI is InChI=1S/C18H15N5O6/c1-10-5-3-4-6-15(10)21-18(25)13(11(2)20-21)9-19-14-7-12(22(26)27)8-16(17(14)24)23(28)29/h3-9,20,24H,1-2H3/b19-9+.
What are the key properties of 4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one?
4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 397.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3917001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).