(7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

C25H28F3N3 — CID 21391095

IUPAC(7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCCCN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)C(c3ccccc3)C2C1
InChIInChI=1S/C25H28F3N3/c1-2-3-14-30-16-21(15-19-10-6-4-7-11-19)23-22(17-30)24(20-12-8-5-9-13-20)31(29-23)18-25(26,27)28/h4-13,15,22,24H,2-3,14,16-18H2,1H3/b21-15+
InChIKeyJPTTVEYZZHVBML-RCCKNPSSSA-N
MW427.51 g/mol
LogP5.78
Rot. Bonds6

About (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

(7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 21391095) has the molecular formula C25H28F3N3 and a molecular weight of 427.51 g/mol. Its IUPAC name is (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID21391095
Molecular FormulaC25H28F3N3
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCCCN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)C(c3ccccc3)C2C1
InChIInChI=1S/C25H28F3N3/c1-2-3-14-30-16-21(15-19-10-6-4-7-11-19)23-22(17-30)24(20-12-8-5-9-13-20)31(29-23)18-25(26,27)28/h4-13,15,22,24H,2-3,14,16-18H2,1H3/b21-15+
InChIKeyJPTTVEYZZHVBML-RCCKNPSSSA-N
XLogP5.78
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 21391095) is (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is CCCCN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)C(c3ccccc3)C2C1.
What is the InChIKey of (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is JPTTVEYZZHVBML-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H28F3N3/c1-2-3-14-30-16-21(15-19-10-6-4-7-11-19)23-22(17-30)24(20-12-8-5-9-13-20)31(29-23)18-25(26,27)28/h4-13,15,22,24H,2-3,14,16-18H2,1H3/b21-15+.
What are the key properties of (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 427.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 21391095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).