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

C17H10F3N5O5 — CID 2843853

IUPAC2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10F3N5O5/c18-17(19,20)15-14(9-21-10-1-3-12(4-2-10)24(27)28)16(26)23(22-15)11-5-7-13(8-6-11)25(29)30/h1-9,22H/b21-9+
InChIKeyVIRVVDHUXMNWSU-ZVBGSRNCSA-N
MW421.29 g/mol
LogP3.75
Rot. Bonds5

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

2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 2843853) has the molecular formula C17H10F3N5O5 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID2843853
Molecular FormulaC17H10F3N5O5
Molecular Weight421.29 g/mol
Exact Mass421.06
IUPAC Name2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10F3N5O5/c18-17(19,20)15-14(9-21-10-1-3-12(4-2-10)24(27)28)16(26)23(22-15)11-5-7-13(8-6-11)25(29)30/h1-9,22H/b21-9+
InChIKeyVIRVVDHUXMNWSU-ZVBGSRNCSA-N
XLogP3.75
TPSA136.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.75
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'}

Analyze 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 2843853) is 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(/C=N/c2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is VIRVVDHUXMNWSU-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H10F3N5O5/c18-17(19,20)15-14(9-21-10-1-3-12(4-2-10)24(27)28)16(26)23(22-15)11-5-7-13(8-6-11)25(29)30/h1-9,22H/b21-9+.
What are the key properties of 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 421.29 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-[(4-nitrophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2843853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).