N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H30N4O — CID 45160989

IUPACN-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCC(C)C)CC2
InChIInChI=1S/C21H30N4O/c1-15(2)14-23-17-9-10-19-18(13-17)20(21(26)22-3)24-25(19)12-11-16-7-5-4-6-8-16/h4-8,15,17,23H,9-14H2,1-3H3,(H,22,26)
InChIKeyYPESPOVOXWABGH-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.59
Rot. Bonds7

About N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45160989) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45160989
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC NameN-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCC(C)C)CC2
InChIInChI=1S/C21H30N4O/c1-15(2)14-23-17-9-10-19-18(13-17)20(21(26)22-3)24-25(19)12-11-16-7-5-4-6-8-16/h4-8,15,17,23H,9-14H2,1-3H3,(H,22,26)
InChIKeyYPESPOVOXWABGH-UHFFFAOYSA-N
XLogP2.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160583
5-(cyclohexylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162719
5-(diethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161321
(5R)-5-(4-hydroxypiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26144826
5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159666
1-benzyl-N,N-dimethyl-5-(2-methylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165410
N-methyl-1-(2-phenylethyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165470
1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165215
1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162755
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
(5S)-1-benzyl-N-methyl-5-[[4-(trifluoromethoxy)phenyl]methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26232541
1-methyl-N-(2-phenylethyl)-5-(propan-2-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165012

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45160989) is N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCC(C)C)CC2.
What is the InChIKey of N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is YPESPOVOXWABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15(2)14-23-17-9-10-19-18(13-17)20(21(26)22-3)24-25(19)12-11-16-7-5-4-6-8-16/h4-8,15,17,23H,9-14H2,1-3H3,(H,22,26).
What are the key properties of N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45160989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).