N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C25H30N4O2 — CID 45162273

IUPACN-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCOc1ccc(CNC2CCc3c(c(C(=O)N(C)Cc4ccccc4)nn3C)C2)cc1
InChIInChI=1S/C25H30N4O2/c1-28(17-19-7-5-4-6-8-19)25(30)24-22-15-20(11-14-23(22)29(2)27-24)26-16-18-9-12-21(31-3)13-10-18/h4-10,12-13,20,26H,11,14-17H2,1-3H3
InChIKeyVURHMKSXRWOOCO-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.35
Rot. Bonds7

About N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45162273) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45162273
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCOc1ccc(CNC2CCc3c(c(C(=O)N(C)Cc4ccccc4)nn3C)C2)cc1
InChIInChI=1S/C25H30N4O2/c1-28(17-19-7-5-4-6-8-19)25(30)24-22-15-20(11-14-23(22)29(2)27-24)26-16-18-9-12-21(31-3)13-10-18/h4-10,12-13,20,26H,11,14-17H2,1-3H3
InChIKeyVURHMKSXRWOOCO-UHFFFAOYSA-N
XLogP3.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26228323
N-benzyl-5-[2-(dimethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159102
N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164837
(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
(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51633358
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
5-[(4-fluorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162389
N-benzyl-N,1-dimethyl-5-(3-morpholin-4-ylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163436
N-benzyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160857
5-[(2-methoxynaphthalen-1-yl)methylamino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164567

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45162273) is N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is COc1ccc(CNC2CCc3c(c(C(=O)N(C)Cc4ccccc4)nn3C)C2)cc1.
What is the InChIKey of N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is VURHMKSXRWOOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-28(17-19-7-5-4-6-8-19)25(30)24-22-15-20(11-14-23(22)29(2)27-24)26-16-18-9-12-21(31-3)13-10-18/h4-10,12-13,20,26H,11,14-17H2,1-3H3.
What are the key properties of N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45162273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).