1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C20H23N3O3 — CID 56708427

IUPAC1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(NCc1oc3ccccc3c1C)C2
InChIInChI=1S/C20H23N3O3/c1-3-23-16-9-8-13(10-15(16)19(22-23)20(24)25)21-11-18-12(2)14-6-4-5-7-17(14)26-18/h4-7,13,21H,3,8-11H2,1-2H3,(H,24,25)
InChIKeyWSAZIEVZPVWOMV-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds5

About 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56708427) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56708427
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(NCc1oc3ccccc3c1C)C2
InChIInChI=1S/C20H23N3O3/c1-3-23-16-9-8-13(10-15(16)19(22-23)20(24)25)21-11-18-12(2)14-6-4-5-7-17(14)26-18/h4-7,13,21H,3,8-11H2,1-2H3,(H,24,25)
InChIKeyWSAZIEVZPVWOMV-UHFFFAOYSA-N
XLogP3.30
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid with MolForge

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Related Compounds

5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56721080
1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56723540
[(5R)-1-ethyl-5-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26140415
(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95197924
(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95206034
1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56721253
[1-ethyl-5-(furan-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164963
1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56711868
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
[(5S)-1-ethyl-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26227307
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45161612
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56708427) is 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CCC(NCc1oc3ccccc3c1C)C2.
What is the InChIKey of 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is WSAZIEVZPVWOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-23-16-9-8-13(10-15(16)19(22-23)20(24)25)21-11-18-12(2)14-6-4-5-7-17(14)26-18/h4-7,13,21H,3,8-11H2,1-2H3,(H,24,25).
What are the key properties of 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56708427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).