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

C22H26ClN3 — CID 90668472

IUPAC(7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCCN1N=C2/C(=C/c3ccccc3)CN(C)CC2C1c1ccccc1.Cl
InChIInChI=1S/C22H25N3.ClH/c1-3-25-22(18-12-8-5-9-13-18)20-16-24(2)15-19(21(20)23-25)14-17-10-6-4-7-11-17;/h4-14,20,22H,3,15-16H2,1-2H3;1H/b19-14+;
InChIKeyDYDJUQFLCMTZRX-UGAWPWHASA-N
MW367.92 g/mol
LogP4.49
Rot. Bonds3

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

(7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 90668472) has the molecular formula C22H26ClN3 and a molecular weight of 367.92 g/mol. Its IUPAC name is (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID90668472
Molecular FormulaC22H26ClN3
Molecular Weight367.92 g/mol
Exact Mass367.18
IUPAC Name(7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCCN1N=C2/C(=C/c3ccccc3)CN(C)CC2C1c1ccccc1.Cl
InChIInChI=1S/C22H25N3.ClH/c1-3-25-22(18-12-8-5-9-13-18)20-16-24(2)15-19(21(20)23-25)14-17-10-6-4-7-11-17;/h4-14,20,22H,3,15-16H2,1-2H3;1H/b19-14+;
InChIKeyDYDJUQFLCMTZRX-UGAWPWHASA-N
XLogP4.49
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (CID 90668472) is (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is CCN1N=C2/C(=C/c3ccccc3)CN(C)CC2C1c1ccccc1.Cl.
What is the InChIKey of (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is DYDJUQFLCMTZRX-UGAWPWHASA-N. The full InChI is InChI=1S/C22H25N3.ClH/c1-3-25-22(18-12-8-5-9-13-18)20-16-24(2)15-19(21(20)23-25)14-17-10-6-4-7-11-17;/h4-14,20,22H,3,15-16H2,1-2H3;1H/b19-14+;.
What are the key properties of (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
(7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride has a molecular weight of 367.92 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-benzylidene-2-ethyl-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 90668472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).