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

C27H28ClN3 — CID 90668467

IUPAC(7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1N=C2/C(=C/c3ccccc3)CN(Cc3ccccc3)CC2C1c1ccccc1.Cl
InChIInChI=1S/C27H27N3.ClH/c1-29-27(23-15-9-4-10-16-23)25-20-30(18-22-13-7-3-8-14-22)19-24(26(25)28-29)17-21-11-5-2-6-12-21;/h2-17,25,27H,18-20H2,1H3;1H/b24-17+;
InChIKeyCRARBYBJCNAYBM-HRKWZSCTSA-N
MW430.00 g/mol
LogP5.67
Rot. Bonds4

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

(7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 90668467) has the molecular formula C27H28ClN3 and a molecular weight of 430.00 g/mol. Its IUPAC name is (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID90668467
Molecular FormulaC27H28ClN3
Molecular Weight430.00 g/mol
Exact Mass429.20
IUPAC Name(7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1N=C2/C(=C/c3ccccc3)CN(Cc3ccccc3)CC2C1c1ccccc1.Cl
InChIInChI=1S/C27H27N3.ClH/c1-29-27(23-15-9-4-10-16-23)25-20-30(18-22-13-7-3-8-14-22)19-24(26(25)28-29)17-21-11-5-2-6-12-21;/h2-17,25,27H,18-20H2,1H3;1H/b24-17+;
InChIKeyCRARBYBJCNAYBM-HRKWZSCTSA-N
XLogP5.67
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.00
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (CID 90668467) is (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is CN1N=C2/C(=C/c3ccccc3)CN(Cc3ccccc3)CC2C1c1ccccc1.Cl.
What is the InChIKey of (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is CRARBYBJCNAYBM-HRKWZSCTSA-N. The full InChI is InChI=1S/C27H27N3.ClH/c1-29-27(23-15-9-4-10-16-23)25-20-30(18-22-13-7-3-8-14-22)19-24(26(25)28-29)17-21-11-5-2-6-12-21;/h2-17,25,27H,18-20H2,1H3;1H/b24-17+;.
What are the key properties of (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
(7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride has a molecular weight of 430.00 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-benzyl-7-benzylidene-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 90668467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).