1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

C78H94BrN15O3S3 — CID 157293585

About 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (PubChem CID 157293585) has the molecular formula C78H94BrN15O3S3 and a molecular weight of 1465.82 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

Molecular Properties

• Compound Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• PubChem CID: 157293585
• Molecular Formula: C78H94BrN15O3S3
• Molecular Weight: 1465.82 g/mol
• Exact Mass: 1463.60
• IUPAC Name: 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• SMILES: CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3nc(C)cc3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3nc(C)cc3C2)s1)Cc1c[nH]c2ccccc12.Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/2C26H31N5OS.C19H21BrN2OS.C7H11N3/c2*1-3-4-7-19(13-20-15-27-23-9-6-5-8-22(20)23)14-24(32)25-16-28-26(33-25)30-10-11-31-21(17-30)12-18(2)29-31;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;1-6-4-7-5-8-2-3-10(7)9-6/h2*5-6,8-9,12,15-16,19,27H,3-4,7,10-11,13-14,17H2,1-2H3;4-5,7-8,11-13,21H,2-3,6,9-10H2,1H3;4,8H,2-3,5H2,1H3
• InChIKey: BBBTUOWIPYBFIX-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 209.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.82
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The IUPAC name of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (CID 157293585) is 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

What is the SMILES notation for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The canonical SMILES for 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is CCCCC(CC(=O)c1cnc(Br)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3nc(C)cc3C2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCn3nc(C)cc3C2)s1)Cc1c[nH]c2ccccc12.Cc1cc2n(n1)CCNC2.

What is the InChIKey of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

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

What are the key properties of 1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

1-(2-bromo-1,3-thiazol-5-yl)-3-(1H-indol-3-ylmethyl)heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine has a molecular weight of 1465.82 g/mol, XLogP of 17.85, 26 rotatable bonds, 4 hydrogen bond donors, and 18 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;bis(3-(1H-indol-3-ylmethyl)-1-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1,3-thiazol-5-yl]heptan-1-one);2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 157293585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).