(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine

C20H20FN3 — CID 50906072

IUPAC(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine
SMILESCC(C)(C)c1cc(/N=C/c2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H20FN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-14H,1-3H3/b22-14+
InChIKeyRWBGKNUCMZQGCD-HYARGMPZSA-N
MW321.40 g/mol
LogP5.06
Rot. Bonds3

About (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine

(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine (PubChem CID 50906072) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine
PubChem CID50906072
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine
SMILESCC(C)(C)c1cc(/N=C/c2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H20FN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-14H,1-3H3/b22-14+
InChIKeyRWBGKNUCMZQGCD-HYARGMPZSA-N
XLogP5.06
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.40
LogP ≤ 55.06
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-fluorophenyl)methanimine?
The IUPAC name of (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine (CID 50906072) is (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine.
What is the SMILES notation for (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine?
The canonical SMILES for (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine is CC(C)(C)c1cc(/N=C/c2ccc(F)cc2)n(-c2ccccc2)n1.
What is the InChIKey of (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine?
The InChIKey is RWBGKNUCMZQGCD-HYARGMPZSA-N. The full InChI is InChI=1S/C20H20FN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-14H,1-3H3/b22-14+.
What are the key properties of (E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine?
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)methanimine has a molecular weight of 321.40 g/mol, XLogP of 5.06, 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-fluorophenyl)methanimine is sourced from PubChem (CID 50906072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).