(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C23H35N5O — CID 51633358

IUPAC(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCN(CC)CCN[C@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1
InChIInChI=1S/C23H35N5O/c1-5-28(6-2)15-14-24-19-12-13-21-20(16-19)22(25-27(21)4)23(29)26(3)17-18-10-8-7-9-11-18/h7-11,19,24H,5-6,12-17H2,1-4H3/t19-/m0/s1
InChIKeyROHGXVLOJLOXAQ-IBGZPJMESA-N
MW397.57 g/mol
LogP2.48
Rot. Bonds9

About (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 51633358) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID51633358
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCN(CC)CCN[C@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1
InChIInChI=1S/C23H35N5O/c1-5-28(6-2)15-14-24-19-12-13-21-20(16-19)22(25-27(21)4)23(29)26(3)17-18-10-8-7-9-11-18/h7-11,19,24H,5-6,12-17H2,1-4H3/t19-/m0/s1
InChIKeyROHGXVLOJLOXAQ-IBGZPJMESA-N
XLogP2.48
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-[2-(dimethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159102
(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143065
(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26224065
N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164837
N-benzyl-N,1-dimethyl-5-(3-morpholin-4-ylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163436
N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162273
N-benzyl-5-hydroxy-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 131952523
N-benzyl-5-(dimethylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162365
(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26228323
5-[2-(4-fluorophenyl)ethylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160444
1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165215
(5R)-N-(furan-2-ylmethyl)-N,1-dimethyl-5-(3-propan-2-yloxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26142306

Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 51633358) is (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CCN(CC)CCN[C@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1.
What is the InChIKey of (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is ROHGXVLOJLOXAQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N5O/c1-5-28(6-2)15-14-24-19-12-13-21-20(16-19)22(25-27(21)4)23(29)26(3)17-18-10-8-7-9-11-18/h7-11,19,24H,5-6,12-17H2,1-4H3/t19-/m0/s1.
What are the key properties of (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 397.57 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 51633358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).