5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one

C21H19N7O3 — CID 135727606

IUPAC5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(Cn2cnnc2)cc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C21H19N7O3/c1-14(24-17-5-3-16(4-6-17)11-26-12-22-23-13-26)20-15(2)25-27(21(20)29)18-7-9-19(10-8-18)28(30)31/h3-10,12-13,25H,11H2,1-2H3/b24-14+
InChIKeyBNFAARPCUTVYFK-ZVHZXABRSA-N
MW417.43 g/mol
LogP3.16
Rot. Bonds6

About 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one

5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 135727606) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID135727606
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\c1ccc(Cn2cnnc2)cc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C21H19N7O3/c1-14(24-17-5-3-16(4-6-17)11-26-12-22-23-13-26)20-15(2)25-27(21(20)29)18-7-9-19(10-8-18)28(30)31/h3-10,12-13,25H,11H2,1-2H3/b24-14+
InChIKeyBNFAARPCUTVYFK-ZVHZXABRSA-N
XLogP3.16
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.16
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'}

Analyze 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-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

Related Compounds

4-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135717863
5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727538
4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171
4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 3127110
4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135644464
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727532
4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727483
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135624684
methyl 2-[4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687837
N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235
methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687576
methyl 2-[4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728284

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 135727606) is 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one is C/C(=N\c1ccc(Cn2cnnc2)cc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is BNFAARPCUTVYFK-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-14(24-17-5-3-16(4-6-17)11-26-12-22-23-13-26)20-15(2)25-27(21(20)29)18-7-9-19(10-8-18)28(30)31/h3-10,12-13,25H,11H2,1-2H3/b24-14+.
What are the key properties of 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 417.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[C-methyl-N-[4-(1,2,4-triazol-4-ylmethyl)phenyl]carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135727606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).