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

C20H22ClN3 — CID 90668464

IUPAC(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2ccccc2)C2=NNC(c3ccccc3)C2C1.Cl
InChIInChI=1S/C20H21N3.ClH/c1-23-13-17(12-15-8-4-2-5-9-15)20-18(14-23)19(21-22-20)16-10-6-3-7-11-16;/h2-12,18-19,21H,13-14H2,1H3;1H/b17-12+;
InChIKeyNGEORLRTDHLABX-KCUXUEJTSA-N
MW339.87 g/mol
LogP3.75
Rot. Bonds2

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

(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 90668464) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID90668464
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2ccccc2)C2=NNC(c3ccccc3)C2C1.Cl
InChIInChI=1S/C20H21N3.ClH/c1-23-13-17(12-15-8-4-2-5-9-15)20-18(14-23)19(21-22-20)16-10-6-3-7-11-16;/h2-12,18-19,21H,13-14H2,1H3;1H/b17-12+;
InChIKeyNGEORLRTDHLABX-KCUXUEJTSA-N
XLogP3.75
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methylphenyl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 4738338
(7E)-7-benzylidene-2-methyl-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 12483958
(7E)-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 12483987
2,5-Dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 2732825
(7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 5702486
(7E)-7-benzylidene-5-methyl-3-phenyl-2-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 6912291
(7E)-7-benzylidene-5-methyl-3-phenyl-2-(3-phenylpropyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 12483968
(E)-(3-methyl-2,6-diphenylpiperidin-4-ylidene)hydrazine
CID 76322994
(3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668462
(7E)-7-benzylidene-5-ethyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668465
(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668466
(7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668467

Frequently Asked Questions

What is the IUPAC name of (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride (CID 90668464) is (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride is CN1C/C(=C\c2ccccc2)C2=NNC(c3ccccc3)C2C1.Cl.
What is the InChIKey of (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is NGEORLRTDHLABX-KCUXUEJTSA-N. The full InChI is InChI=1S/C20H21N3.ClH/c1-23-13-17(12-15-8-4-2-5-9-15)20-18(14-23)19(21-22-20)16-10-6-3-7-11-16;/h2-12,18-19,21H,13-14H2,1H3;1H/b17-12+;.
What are the key properties of (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride?
(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 90668464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).