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

C23H22N6O3 — CID 137020640

IUPAC4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(/C=N/c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3C)c2=O)c1
InChIInChI=1S/C23H22N6O3/c1-14-6-5-7-20(12-14)28-23(30)21(15(2)25-28)13-24-22-16(3)26-27(17(22)4)18-8-10-19(11-9-18)29(31)32/h5-13,25H,1-4H3/b24-13+
InChIKeyBBALVVIZDRRLOY-ZMOGYAJESA-N
MW430.47 g/mol
LogP4.24
Rot. Bonds5

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

4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one (PubChem CID 137020640) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
PubChem CID137020640
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(/C=N/c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3C)c2=O)c1
InChIInChI=1S/C23H22N6O3/c1-14-6-5-7-20(12-14)28-23(30)21(15(2)25-28)13-24-22-16(3)26-27(17(22)4)18-8-10-19(11-9-18)29(31)32/h5-13,25H,1-4H3/b24-13+
InChIKeyBBALVVIZDRRLOY-ZMOGYAJESA-N
XLogP4.24
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074209
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137070328
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
5-methyl-2-(4-methylphenyl)-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 135635142
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3597880
5-methyl-2-(3-methylphenyl)-4-[[(4-methylphenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 137070239

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one (CID 137020640) is 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one is Cc1cccc(-n2[nH]c(C)c(/C=N/c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3C)c2=O)c1.
What is the InChIKey of 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is BBALVVIZDRRLOY-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-6-5-7-20(12-14)28-23(30)21(15(2)25-28)13-24-22-16(3)26-27(17(22)4)18-8-10-19(11-9-18)29(31)32/h5-13,25H,1-4H3/b24-13+.
What are the key properties of 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 430.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 137020640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).