1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

C37H36N8O3S2 — CID 11679245

About 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (PubChem CID 11679245) has the molecular formula C37H36N8O3S2 and a molecular weight of 704.88 g/mol. Its IUPAC name is 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• PubChem CID: 11679245
• Molecular Formula: C37H36N8O3S2
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.24
• IUPAC Name: 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• SMILES: CCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(C#N)c2)n1
• InChI: InChI=1S/C37H36N8O3S2/c1-4-37(2,3)32-20-34(45(43-32)26-13-15-29(47)25(19-26)21-38)40-36(48)39-22-24-9-5-7-11-30(24)50-27-14-16-33-41-42-35(44(33)23-27)28-10-6-8-12-31(28)49-18-17-46/h5-16,19-20,23,46-47H,4,17-18,22H2,1-3H3,(H2,39,40,48)
• InChIKey: HKZSYNQVBMXFRB-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 153.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

The IUPAC name of 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (CID 11679245) is 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

What is the SMILES notation for 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

The canonical SMILES for 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is CCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(C#N)c2)n1.

What is the InChIKey of 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

The InChIKey is HKZSYNQVBMXFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O3S2/c1-4-37(2,3)32-20-34(45(43-32)26-13-15-29(47)25(19-26)21-38)40-36(48)39-22-24-9-5-7-11-30(24)50-27-14-16-33-41-42-35(44(33)23-27)28-10-6-8-12-31(28)49-18-17-46/h5-16,19-20,23,46-47H,4,17-18,22H2,1-3H3,(H2,39,40,48).

What are the key properties of 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea has a molecular weight of 704.88 g/mol, XLogP of 7.40, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 11679245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).