1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine

C114H152BrN23O10S3 — CID 158669200

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine (PubChem CID 158669200) has the molecular formula C114H152BrN23O10S3 and a molecular weight of 2180.73 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
• PubChem CID: 158669200
• Molecular Formula: C114H152BrN23O10S3
• Molecular Weight: 2180.73 g/mol
• Exact Mass: 2178.04
• IUPAC Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCc2[nH]ncc2C1.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3c(cnn3C)C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3c(cnn3C)C2)s1)Cc1c[nH]c2ccccc12.CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CCC1=O.Cn1ncc2c1CCN(C(=O)OC(C)(C)C)C2.Cn1ncc2c1CCNC2
• InChI: InChI=1S/2C26H31N5OS.C19H21BrN2OS.C13H22N2O3.C12H19N3O2.C11H17N3O2.C7H11N3/c2*1-3-4-7-18(12-19-14-27-22-9-6-5-8-21(19)22)13-24(32)25-16-28-26(33-25)31-11-10-23-20(17-31)15-29-30(23)2;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5;1-12(2,3)17-11(16)15-6-5-10-9(8-15)7-13-14(10)4;1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9;1-10-7-2-3-8-4-6(7)5-9-10/h2*5-6,8-9,14-16,18,27H,3-4,7,10-13,17H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;8H,6-7,9H2,1-5H3;7H,5-6,8H2,1-4H3;6H,4-5,7H2,1-3H3,(H,12,13);5,8H,2-4H2,1H3/b;;;10-8+
• InChIKey: IDSUHIJVHVANCZ-VCGLNALZSA-N
• XLogP: 22.22
• TPSA: 364.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.73
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine?

The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine (CID 158669200) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine.

What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine?

The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine is CC(C)(C)OC(=O)N1CCc2[nH]ncc2C1.CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3c(cnn3C)C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCc3c(cnn3C)C2)s1)Cc1c[nH]c2ccccc12.CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CCC1=O.Cn1ncc2c1CCN(C(=O)OC(C)(C)C)C2.Cn1ncc2c1CCNC2.

What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine?

The InChIKey is IDSUHIJVHVANCZ-VCGLNALZSA-N. The full InChI is InChI=1S/2C26H31N5OS.C19H21BrN2OS.C13H22N2O3.C12H19N3O2.C11H17N3O2.C7H11N3/c2*1-3-4-7-18(12-19-14-27-22-9-6-5-8-21(19)22)13-24(32)25-16-28-26(33-25)31-11-10-23-20(17-31)15-29-30(23)2;1-2-3-6-13(10-17(23)18-12-22-19(20)24-18)9-14-11-21-16-8-5-4-7-15(14)16;1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5;1-12(2,3)17-11(16)15-6-5-10-9(8-15)7-13-14(10)4;1-11(2,3)16-10(15)14-5-4-9-8(7-14)6-12-13-9;1-10-7-2-3-8-4-6(7)5-9-10/h2*5-6,8-9,14-16,18,27H,3-4,7,10-13,17H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;8H,6-7,9H2,1-5H3;7H,5-6,8H2,1-4H3;6H,4-5,7H2,1-3H3,(H,12,13);5,8H,2-4H2,1H3/b;;;10-8+;;;.

What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine?

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine has a molecular weight of 2180.73 g/mol, XLogP of 22.22, 27 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;tert-butyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;bis(3-(1H-indol-3-ylmethyl)-1-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine is sourced from PubChem (CID 158669200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).