1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine

C23H14ClF3N4O2 — CID 70696173

IUPAC1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H14ClF3N4O2/c24-16-8-6-15(7-9-16)21-20(14-28-17-10-12-19(13-11-17)31(32)33)22(23(25,26)27)29-30(21)18-4-2-1-3-5-18/h1-14H/b28-14+
InChIKeySMYVRIMKKSRXII-CCVNUDIWSA-N
MW470.84 g/mol
LogP6.87
Rot. Bonds5

About 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine

1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine (PubChem CID 70696173) has the molecular formula C23H14ClF3N4O2 and a molecular weight of 470.84 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine
PubChem CID70696173
Molecular FormulaC23H14ClF3N4O2
Molecular Weight470.84 g/mol
Exact Mass470.08
IUPAC Name1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H14ClF3N4O2/c24-16-8-6-15(7-9-16)21-20(14-28-17-10-12-19(13-11-17)31(32)33)22(23(25,26)27)29-30(21)18-4-2-1-3-5-18/h1-14H/b28-14+
InChIKeySMYVRIMKKSRXII-CCVNUDIWSA-N
XLogP6.87
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 56.87
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine?
The IUPAC name of 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine (CID 70696173) is 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/N=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine?
The InChIKey is SMYVRIMKKSRXII-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H14ClF3N4O2/c24-16-8-6-15(7-9-16)21-20(14-28-17-10-12-19(13-11-17)31(32)33)22(23(25,26)27)29-30(21)18-4-2-1-3-5-18/h1-14H/b28-14+.
What are the key properties of 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine?
1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine has a molecular weight of 470.84 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(4-nitrophenyl)methanimine is sourced from PubChem (CID 70696173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).