2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one

C20H17F3N4O3 — CID 3597880

IUPAC2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1cc(C)c(/N=C/c2c(C(F)(F)F)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c(C)c1
InChIInChI=1S/C20H17F3N4O3/c1-11-8-12(2)17(13(3)9-11)24-10-16-18(20(21,22)23)25-26(19(16)28)14-4-6-15(7-5-14)27(29)30/h4-10,25H,1-3H3/b24-10+
InChIKeyDGCMTUHJIRUBAQ-YSURURNPSA-N
MW418.38 g/mol
LogP4.77
Rot. Bonds4

About 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one

2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 3597880) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID3597880
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1cc(C)c(/N=C/c2c(C(F)(F)F)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c(C)c1
InChIInChI=1S/C20H17F3N4O3/c1-11-8-12(2)17(13(3)9-11)24-10-16-18(20(21,22)23)25-26(19(16)28)14-4-6-15(7-5-14)27(29)30/h4-10,25H,1-3H3/b24-10+
InChIKeyDGCMTUHJIRUBAQ-YSURURNPSA-N
XLogP4.77
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-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

5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137020640
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
4-[(3,5-dinitrophenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074209
5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
CID 3517004
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524942
2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135635044
(4Z)-5-methyl-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(4-nitrophenyl)pyrazol-3-one
CID 15960358
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one (CID 3597880) is 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one is Cc1cc(C)c(/N=C/c2c(C(F)(F)F)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c(C)c1.
What is the InChIKey of 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is DGCMTUHJIRUBAQ-YSURURNPSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-11-8-12(2)17(13(3)9-11)24-10-16-18(20(21,22)23)25-26(19(16)28)14-4-6-15(7-5-14)27(29)30/h4-10,25H,1-3H3/b24-10+.
What are the key properties of 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one?
2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 418.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3597880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).