(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine
C97H103N15O14 — CID 159680242
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine
SMILESC.C.Cc1cc2c(C(=O)O)cccc2o1.Cc1cc2c(C(=O)n3nc(N)c4c3CCCC4)cccc2o1.Cc1cc2c(C(=O)n3nc4c(c3N)CCCC4)cccc2o1.Cc1cc2ccc(C(=O)O)cc2o1.Cc1cc2ccc(C(=O)n3nc(N)c4c3CCCC4)cc2o1.Cc1cc2ccc(C(=O)n3nc4c(c3N)CCCC4)cc2o1.Nc1n[nH]c2c1CCCC2
InChIInChI=1S/4C17H17N3O2.2C10H8O3.C7H11N3.2CH4/c1-10-9-13-11(6-4-8-15(13)22-10)17(21)20-14-7-3-2-5-12(14)16(18)19-20;1-10-9-13-11(6-4-8-15(13)22-10)17(21)20-16(18)12-5-2-3-7-14(12)19-20;1-10-8-11-6-7-12(9-15(11)22-10)17(21)20-14-5-3-2-4-13(14)16(18)19-20;1-10-8-11-6-7-12(9-15(11)22-10)17(21)20-16(18)13-4-2-3-5-14(13)19-20;1-6-4-7-2-3-8(10(11)12)5-9(7)13-6;1-6-5-8-7(10(11)12)3-2-4-9(8)13-6;8-7-5-3-1-2-4-6(5)9-10-7;;/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,19);4,6,8-9H,2-3,5,7,18H2,1H3;6-9H,2-5H2,1H3,(H2,18,19);6-9H,2-5,18H2,1H3;2*2-5H,1H3,(H,11,12);1-4H2,(H3,8,9,10);2*1H4
InChIKeyMVCTVTAOKIQKMJ-UHFFFAOYSA-N
MW1702.98 g/mol
LogP19.37
Rot. Bonds6
About (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine
(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine (PubChem CID 159680242) has the molecular formula C97H103N15O14 and a molecular weight of 1702.98 g/mol. Its IUPAC name is (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine.
Molecular Properties
| Compound Name | (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine |
|---|---|
| PubChem CID | 159680242 |
| Molecular Formula | C97H103N15O14 |
| Molecular Weight | 1702.98 g/mol |
| Exact Mass | 1701.78 |
| IUPAC Name | (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine |
| SMILES | C.C.Cc1cc2c(C(=O)O)cccc2o1.Cc1cc2c(C(=O)n3nc(N)c4c3CCCC4)cccc2o1.Cc1cc2c(C(=O)n3nc4c(c3N)CCCC4)cccc2o1.Cc1cc2ccc(C(=O)O)cc2o1.Cc1cc2ccc(C(=O)n3nc(N)c4c3CCCC4)cc2o1.Cc1cc2ccc(C(=O)n3nc4c(c3N)CCCC4)cc2o1.Nc1n[nH]c2c1CCCC2 |
| InChI | InChI=1S/4C17H17N3O2.2C10H8O3.C7H11N3.2CH4/c1-10-9-13-11(6-4-8-15(13)22-10)17(21)20-14-7-3-2-5-12(14)16(18)19-20;1-10-9-13-11(6-4-8-15(13)22-10)17(21)20-16(18)12-5-2-3-7-14(12)19-20;1-10-8-11-6-7-12(9-15(11)22-10)17(21)20-14-5-3-2-4-13(14)16(18)19-20;1-10-8-11-6-7-12(9-15(11)22-10)17(21)20-16(18)13-4-2-3-5-14(13)19-20;1-6-4-7-2-3-8(10(11)12)5-9(7)13-6;1-6-5-8-7(10(11)12)3-2-4-9(8)13-6;8-7-5-3-1-2-4-6(5)9-10-7;;/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,19);4,6,8-9H,2-3,5,7,18H2,1H3;6-9H,2-5H2,1H3,(H2,18,19);6-9H,2-5,18H2,1H3;2*2-5H,1H3,(H,11,12);1-4H2,(H3,8,9,10);2*1H4 |
| InChIKey | MVCTVTAOKIQKMJ-UHFFFAOYSA-N |
| XLogP | 19.37 |
| TPSA | 451.78 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1702.98 |
| LogP ≤ 5 | 19.37 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine?
The IUPAC name of (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine (CID 159680242) is (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine.
What is the SMILES notation for (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine?
The canonical SMILES for (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine is C.C.Cc1cc2c(C(=O)O)cccc2o1.Cc1cc2c(C(=O)n3nc(N)c4c3CCCC4)cccc2o1.Cc1cc2c(C(=O)n3nc4c(c3N)CCCC4)cccc2o1.Cc1cc2ccc(C(=O)O)cc2o1.Cc1cc2ccc(C(=O)n3nc(N)c4c3CCCC4)cc2o1.Cc1cc2ccc(C(=O)n3nc4c(c3N)CCCC4)cc2o1.Nc1n[nH]c2c1CCCC2.
What is the InChIKey of (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine?
The InChIKey is MVCTVTAOKIQKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H17N3O2.2C10H8O3.C7H11N3.2CH4/c1-10-9-13-11(6-4-8-15(13)22-10)17(21)20-14-7-3-2-5-12(14)16(18)19-20;1-10-9-13-11(6-4-8-15(13)22-10)17(21)20-16(18)12-5-2-3-7-14(12)19-20;1-10-8-11-6-7-12(9-15(11)22-10)17(21)20-14-5-3-2-4-13(14)16(18)19-20;1-10-8-11-6-7-12(9-15(11)22-10)17(21)20-16(18)13-4-2-3-5-14(13)19-20;1-6-4-7-2-3-8(10(11)12)5-9(7)13-6;1-6-5-8-7(10(11)12)3-2-4-9(8)13-6;8-7-5-3-1-2-4-6(5)9-10-7;;/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,19);4,6,8-9H,2-3,5,7,18H2,1H3;6-9H,2-5H2,1H3,(H2,18,19);6-9H,2-5,18H2,1H3;2*2-5H,1H3,(H,11,12);1-4H2,(H3,8,9,10);2*1H4.
What are the key properties of (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine?
(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine has a molecular weight of 1702.98 g/mol, XLogP of 19.37, 6 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-1-yl)-(2-methyl-1-benzofuran-6-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-4-yl)methanone;(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-(2-methyl-1-benzofuran-6-yl)methanone;methane;2-methyl-1-benzofuran-4-carboxylic acid;2-methyl-1-benzofuran-6-carboxylic acid;4,5,6,7-tetrahydro-1H-indazol-3-amine is sourced from PubChem (CID 159680242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159680242 — identifiers, structure, computed properties (public domain)
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