1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

C26H32N4O — CID 45161434

IUPAC1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)C(=O)c1nn(Cc2ccccc2)c2c1CC(NCCCc1ccccc1)CC2
InChIInChI=1S/C26H32N4O/c1-29(2)26(31)25-23-18-22(27-17-9-14-20-10-5-3-6-11-20)15-16-24(23)30(28-25)19-21-12-7-4-8-13-21/h3-8,10-13,22,27H,9,14-19H2,1-2H3
InChIKeyVALFXEBSZOURTF-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.71
Rot. Bonds8

About 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45161434) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45161434
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)C(=O)c1nn(Cc2ccccc2)c2c1CC(NCCCc1ccccc1)CC2
InChIInChI=1S/C26H32N4O/c1-29(2)26(31)25-23-18-22(27-17-9-14-20-10-5-3-6-11-20)15-16-24(23)30(28-25)19-21-12-7-4-8-13-21/h3-8,10-13,22,27H,9,14-19H2,1-2H3
InChIKeyVALFXEBSZOURTF-UHFFFAOYSA-N
XLogP3.71
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N,N-dimethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165010
1-benzyl-N,N-dimethyl-5-(2-methylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165410
1-benzyl-N,N-dimethyl-5-[2-(4-phenylpiperidin-1-yl)ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161005
1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164384
1-benzyl-N,N-dimethyl-5-[methyl(2-phenylethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 56857748
(5R)-5-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26222484
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160583
morpholin-4-yl-[5-(3-phenylpropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161772
(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143065
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162755

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45161434) is 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(C)C(=O)c1nn(Cc2ccccc2)c2c1CC(NCCCc1ccccc1)CC2.
What is the InChIKey of 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is VALFXEBSZOURTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-29(2)26(31)25-23-18-22(27-17-9-14-20-10-5-3-6-11-20)15-16-24(23)30(28-25)19-21-12-7-4-8-13-21/h3-8,10-13,22,27H,9,14-19H2,1-2H3.
What are the key properties of 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45161434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).