(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine

C21H20F3N3 — CID 50906074

IUPAC(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCC(C)(C)c1cc(/N=C/c2ccc(C(F)(F)F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H20F3N3/c1-20(2,3)18-13-19(27(26-18)17-7-5-4-6-8-17)25-14-15-9-11-16(12-10-15)21(22,23)24/h4-14H,1-3H3/b25-14+
InChIKeyHIFUSBWLMYFZGS-AFUMVMLFSA-N
MW371.41 g/mol
LogP5.94
Rot. Bonds3

About (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine

(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 50906074) has the molecular formula C21H20F3N3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID50906074
Molecular FormulaC21H20F3N3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCC(C)(C)c1cc(/N=C/c2ccc(C(F)(F)F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H20F3N3/c1-20(2,3)18-13-19(27(26-18)17-7-5-4-6-8-17)25-14-15-9-11-16(12-10-15)21(22,23)24/h4-14H,1-3H3/b25-14+
InChIKeyHIFUSBWLMYFZGS-AFUMVMLFSA-N
XLogP5.94
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine (CID 50906074) is (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine is CC(C)(C)c1cc(/N=C/c2ccc(C(F)(F)F)cc2)n(-c2ccccc2)n1.
What is the InChIKey of (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is HIFUSBWLMYFZGS-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H20F3N3/c1-20(2,3)18-13-19(27(26-18)17-7-5-4-6-8-17)25-14-15-9-11-16(12-10-15)21(22,23)24/h4-14H,1-3H3/b25-14+.
What are the key properties of (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 371.41 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 50906074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).