5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C23H32N4O — CID 45159666

IUPAC5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC=C(C)CN(CC)C1CCc2c(c(C(=O)NC)nn2CCc2ccccc2)C1
InChIInChI=1S/C23H32N4O/c1-5-26(16-17(2)3)19-11-12-21-20(15-19)22(23(28)24-4)25-27(21)14-13-18-9-7-6-8-10-18/h6-10,19H,2,5,11-16H2,1,3-4H3,(H,24,28)
InChIKeyYVFYFSMZNJLOMN-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.24
Rot. Bonds8

About 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45159666) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45159666
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC=C(C)CN(CC)C1CCc2c(c(C(=O)NC)nn2CCc2ccccc2)C1
InChIInChI=1S/C23H32N4O/c1-5-26(16-17(2)3)19-11-12-21-20(15-19)22(23(28)24-4)25-27(21)14-13-18-9-7-6-8-10-18/h6-10,19H,2,5,11-16H2,1,3-4H3,(H,24,28)
InChIKeyYVFYFSMZNJLOMN-UHFFFAOYSA-N
XLogP3.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161321
N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160989
1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162755
(5S)-5-(diethylamino)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 28737608
5-(cyclohexylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162719
(5R)-5-(4-hydroxypiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26144826
5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160583
N-methyl-1-(2-phenylethyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165470
1-benzyl-N,N-dimethyl-5-[methyl(2-phenylethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 56857748
(5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95202249
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161434

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45159666) is 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is C=C(C)CN(CC)C1CCc2c(c(C(=O)NC)nn2CCc2ccccc2)C1.
What is the InChIKey of 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is YVFYFSMZNJLOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-5-26(16-17(2)3)19-11-12-21-20(15-19)22(23(28)24-4)25-27(21)14-13-18-9-7-6-8-10-18/h6-10,19H,2,5,11-16H2,1,3-4H3,(H,24,28).
What are the key properties of 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 380.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45159666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).