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

C24H30ClN3 — CID 90668466

IUPAC(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCCCCN1C/C(=C\c2ccccc2)C2=NN(C)C(c3ccccc3)C2C1.Cl
InChIInChI=1S/C24H29N3.ClH/c1-3-4-15-27-17-21(16-19-11-7-5-8-12-19)23-22(18-27)24(26(2)25-23)20-13-9-6-10-14-20;/h5-14,16,22,24H,3-4,15,17-18H2,1-2H3;1H/b21-16+;
InChIKeyDBFUBWKTDIBDJZ-JEBHESKQSA-N
MW395.98 g/mol
LogP5.27
Rot. Bonds5

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

(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 90668466) has the molecular formula C24H30ClN3 and a molecular weight of 395.98 g/mol. Its IUPAC name is (7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID90668466
Molecular FormulaC24H30ClN3
Molecular Weight395.98 g/mol
Exact Mass395.21
IUPAC Name(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCCCCN1C/C(=C\c2ccccc2)C2=NN(C)C(c3ccccc3)C2C1.Cl
InChIInChI=1S/C24H29N3.ClH/c1-3-4-15-27-17-21(16-19-11-7-5-8-12-19)23-22(18-27)24(26(2)25-23)20-13-9-6-10-14-20;/h5-14,16,22,24H,3-4,15,17-18H2,1-2H3;1H/b21-16+;
InChIKeyDBFUBWKTDIBDJZ-JEBHESKQSA-N
XLogP5.27
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.98
LogP ≤ 55.27
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-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of (7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (CID 90668466) is (7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is CCCCN1C/C(=C\c2ccccc2)C2=NN(C)C(c3ccccc3)C2C1.Cl.
What is the InChIKey of (7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is DBFUBWKTDIBDJZ-JEBHESKQSA-N. The full InChI is InChI=1S/C24H29N3.ClH/c1-3-4-15-27-17-21(16-19-11-7-5-8-12-19)23-22(18-27)24(26(2)25-23)20-13-9-6-10-14-20;/h5-14,16,22,24H,3-4,15,17-18H2,1-2H3;1H/b21-16+;.
What are the key properties of (7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride has a molecular weight of 395.98 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 90668466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).