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

C21H25N3O3 — CID 56721080

IUPAC5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CCC(NCc1oc3ccccc3c1C)C2
InChIInChI=1S/C21H25N3O3/c1-3-10-24-17-9-8-14(11-16(17)20(23-24)21(25)26)22-12-19-13(2)15-6-4-5-7-18(15)27-19/h4-7,14,22H,3,8-12H2,1-2H3,(H,25,26)
InChIKeyMTAQZWKEMDGRQU-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.69
Rot. Bonds6

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

5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56721080) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56721080
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CCC(NCc1oc3ccccc3c1C)C2
InChIInChI=1S/C21H25N3O3/c1-3-10-24-17-9-8-14(11-16(17)20(23-24)21(25)26)22-12-19-13(2)15-6-4-5-7-18(15)27-19/h4-7,14,22H,3,8-12H2,1-2H3,(H,25,26)
InChIKeyMTAQZWKEMDGRQU-UHFFFAOYSA-N
XLogP3.69
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-ethyl-5-[(3-methyl-1-benzofuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56708427
(5S)-1-ethyl-5-[(4-propyl-1,2,4-triazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95197924
1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56723540
[5-[(2-chlorophenyl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160212
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
morpholin-4-yl-[(5S)-1-propyl-5-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26231913
[(5R)-1-ethyl-5-[(5-methylfuran-2-yl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26140415
1-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56721253
(4-methylpiperazin-1-yl)-[5-[(1-phenylcyclopentyl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45159141
(5R)-5-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26222484
(5R)-1-ethyl-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95206034
(5S)-5-[(5-fluoro-2-methylphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95230608

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56721080) is 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCCn1nc(C(=O)O)c2c1CCC(NCc1oc3ccccc3c1C)C2.
What is the InChIKey of 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is MTAQZWKEMDGRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-10-24-17-9-8-14(11-16(17)20(23-24)21(25)26)22-12-19-13(2)15-6-4-5-7-18(15)27-19/h4-7,14,22H,3,8-12H2,1-2H3,(H,25,26).
What are the key properties of 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1-benzofuran-2-yl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56721080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).