1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H28N4O2 — CID 45164384

IUPAC1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCNC(=O)c1nn(Cc2ccccc2)c2c1CC(NCCCO)CC2
InChIInChI=1S/C20H28N4O2/c1-2-21-20(26)19-17-13-16(22-11-6-12-25)9-10-18(17)24(23-19)14-15-7-4-3-5-8-15/h3-5,7-8,16,22,25H,2,6,9-14H2,1H3,(H,21,26)
InChIKeyVGCSUZZNQNLPOR-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.51
Rot. Bonds8

About 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45164384) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45164384
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCNC(=O)c1nn(Cc2ccccc2)c2c1CC(NCCCO)CC2
InChIInChI=1S/C20H28N4O2/c1-2-21-20(26)19-17-13-16(22-11-6-12-25)9-10-18(17)24(23-19)14-15-7-4-3-5-8-15/h3-5,7-8,16,22,25H,2,6,9-14H2,1H3,(H,21,26)
InChIKeyVGCSUZZNQNLPOR-UHFFFAOYSA-N
XLogP1.51
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161434
1-benzyl-N,N-dimethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165010
(5S)-1-benzyl-N-ethyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143697
1-benzyl-N-ethyl-5-(4-hydroxypiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164506
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
5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160583
N-[(2-fluorophenyl)methyl]-5-(3-hydroxypropylamino)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164628
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
1-benzyl-5-(dimethylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162755
(5S)-1-benzyl-N-methyl-5-[[4-(trifluoromethoxy)phenyl]methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26232541
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45164384) is 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is CCNC(=O)c1nn(Cc2ccccc2)c2c1CC(NCCCO)CC2.
What is the InChIKey of 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is VGCSUZZNQNLPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-2-21-20(26)19-17-13-16(22-11-6-12-25)9-10-18(17)24(23-19)14-15-7-4-3-5-8-15/h3-5,7-8,16,22,25H,2,6,9-14H2,1H3,(H,21,26).
What are the key properties of 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45164384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).