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

C21H24ClN3 — CID 90668462

IUPAC(3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2ccccc2)C2=NN(C)[C@@H](c3ccccc3)[C@@H]2C1.Cl
InChIInChI=1S/C21H23N3.ClH/c1-23-14-18(13-16-9-5-3-6-10-16)20-19(15-23)21(24(2)22-20)17-11-7-4-8-12-17;/h3-13,19,21H,14-15H2,1-2H3;1H/b18-13+;/t19-,21+;/m1./s1
InChIKeyMTNJPFUULFLECD-CNRDXXRZSA-N
MW353.90 g/mol
LogP4.10
Rot. Bonds2

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

(3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 90668462) has the molecular formula C21H24ClN3 and a molecular weight of 353.90 g/mol. Its IUPAC name is (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID90668462
Molecular FormulaC21H24ClN3
Molecular Weight353.90 g/mol
Exact Mass353.17
IUPAC Name(3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2ccccc2)C2=NN(C)[C@@H](c3ccccc3)[C@@H]2C1.Cl
InChIInChI=1S/C21H23N3.ClH/c1-23-14-18(13-16-9-5-3-6-10-16)20-19(15-23)21(24(2)22-20)17-11-7-4-8-12-17;/h3-13,19,21H,14-15H2,1-2H3;1H/b18-13+;/t19-,21+;/m1./s1
InChIKeyMTNJPFUULFLECD-CNRDXXRZSA-N
XLogP4.10
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dimethyl-2,6-diphenyl-piperidin-4-one oxime
CID 5333825
1-methyl-3,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 10376837
(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)acetonitrile
CID 3544811
2-Methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole
CID 275641
2-Methyl-3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 2738085
3-(2-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164304
3-(3-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164305
3-(4-Fluorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazole
CID 72164306
2-Methyl-3-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole
CID 72164307
2-Methyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazole
CID 72164308
N-(1-methyl-2,6-diphenylpiperidin-4-ylidene)hydroxylamine
CID 280709
4-benzyl-N-[(2E)-2-methyl-3-phenylprop-2-enylidene]piperazin-1-amine
CID 5342985

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (CID 90668462) is (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is CN1C/C(=C\c2ccccc2)C2=NN(C)[C@@H](c3ccccc3)[C@@H]2C1.Cl.
What is the InChIKey of (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is MTNJPFUULFLECD-CNRDXXRZSA-N. The full InChI is InChI=1S/C21H23N3.ClH/c1-23-14-18(13-16-9-5-3-6-10-16)20-19(15-23)21(24(2)22-20)17-11-7-4-8-12-17;/h3-13,19,21H,14-15H2,1-2H3;1H/b18-13+;/t19-,21+;/m1./s1.
What are the key properties of (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
(3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride has a molecular weight of 353.90 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7E)-7-benzylidene-2,5-dimethyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 90668462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).