3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine

C27H35N3 — CID 54547244

IUPAC3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCN1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1
InChIInChI=1S/C27H35N3/c1-3-29(4-2)19-12-20-30-27(23-15-9-6-10-16-23)25-18-11-17-24(26(25)28-30)21-22-13-7-5-8-14-22/h5-10,13-16,21,25,27H,3-4,11-12,17-20H2,1-2H3
InChIKeyZHJNAQNCUSKTRA-UHFFFAOYSA-N
MW401.60 g/mol
LogP6.01
Rot. Bonds8

About 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine

3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine (PubChem CID 54547244) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine
PubChem CID54547244
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCN1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1
InChIInChI=1S/C27H35N3/c1-3-29(4-2)19-12-20-30-27(23-15-9-6-10-16-23)25-18-11-17-24(26(25)28-30)21-22-13-7-5-8-14-22/h5-10,13-16,21,25,27H,3-4,11-12,17-20H2,1-2H3
InChIKeyZHJNAQNCUSKTRA-UHFFFAOYSA-N
XLogP6.01
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine?
The IUPAC name of 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine (CID 54547244) is 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine is CCN(CC)CCCN1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1.
What is the InChIKey of 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine?
The InChIKey is ZHJNAQNCUSKTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3/c1-3-29(4-2)19-12-20-30-27(23-15-9-6-10-16-23)25-18-11-17-24(26(25)28-30)21-22-13-7-5-8-14-22/h5-10,13-16,21,25,27H,3-4,11-12,17-20H2,1-2H3.
What are the key properties of 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine?
3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine has a molecular weight of 401.60 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-N,N-diethylpropan-1-amine is sourced from PubChem (CID 54547244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).