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

C22H23ClF3N3 — CID 90668475

IUPAC(7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)C(c3ccccc3)C2C1.Cl
InChIInChI=1S/C22H22F3N3.ClH/c1-27-13-18(12-16-8-4-2-5-9-16)20-19(14-27)21(17-10-6-3-7-11-17)28(26-20)15-22(23,24)25;/h2-12,19,21H,13-15H2,1H3;1H/b18-12+;
InChIKeyAAMMCRAAGBSRFV-XMMWENQYSA-N
MW421.89 g/mol
LogP5.03
Rot. Bonds3

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

(7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 90668475) has the molecular formula C22H23ClF3N3 and a molecular weight of 421.89 g/mol. Its IUPAC name is (7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID90668475
Molecular FormulaC22H23ClF3N3
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC Name(7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)C(c3ccccc3)C2C1.Cl
InChIInChI=1S/C22H22F3N3.ClH/c1-27-13-18(12-16-8-4-2-5-9-16)20-19(14-27)21(17-10-6-3-7-11-17)28(26-20)15-22(23,24)25;/h2-12,19,21H,13-15H2,1H3;1H/b18-12+;
InChIKeyAAMMCRAAGBSRFV-XMMWENQYSA-N
XLogP5.03
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.89
LogP ≤ 55.03
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-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of (7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (CID 90668475) is (7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is CN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)C(c3ccccc3)C2C1.Cl.
What is the InChIKey of (7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is AAMMCRAAGBSRFV-XMMWENQYSA-N. The full InChI is InChI=1S/C22H22F3N3.ClH/c1-27-13-18(12-16-8-4-2-5-9-16)20-19(14-27)21(17-10-6-3-7-11-17)28(26-20)15-22(23,24)25;/h2-12,19,21H,13-15H2,1H3;1H/b18-12+;.
What are the key properties of (7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
(7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride has a molecular weight of 421.89 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 90668475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).