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

C37H36N8O4S — CID 11571154

About 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[4-(2-hydroxyethoxy)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-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (PubChem CID 11571154) has the molecular formula C37H36N8O4S and a molecular weight of 688.81 g/mol. Its IUPAC name is 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[4-(2-hydroxyethoxy)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-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• PubChem CID: 11571154
• Molecular Formula: C37H36N8O4S
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.26
• IUPAC Name: 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
• SMILES: CCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccc(OCCO)cc4)n3c2)n(-c2ccc(O)c(C#N)c2)n1
• InChI: InChI=1S/C37H36N8O4S/c1-4-37(2,3)32-20-34(45(43-32)27-11-15-30(47)26(19-27)21-38)40-36(48)39-22-25-7-5-6-8-31(25)50-29-14-16-33-41-42-35(44(33)23-29)24-9-12-28(13-10-24)49-18-17-46/h5-16,19-20,23,46-47H,4,17-18,22H2,1-3H3,(H2,39,40,48)
• InChIKey: GRSYPVXSINOOTN-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 162.62 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	688.81
LogP ≤ 5	6.69
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-[4-(2-hydroxyethoxy)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-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (CID 11571154) is 1-[1-(3-cyano-4-hydroxyphenyl)-3-(2-methylbutan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[4-(2-hydroxyethoxy)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-[4-(2-hydroxyethoxy)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-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is CCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccc(OCCO)cc4)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-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?

The InChIKey is GRSYPVXSINOOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O4S/c1-4-37(2,3)32-20-34(45(43-32)27-11-15-30(47)26(19-27)21-38)40-36(48)39-22-25-7-5-6-8-31(25)50-29-14-16-33-41-42-35(44(33)23-29)24-9-12-28(13-10-24)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-[4-(2-hydroxyethoxy)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-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea has a molecular weight of 688.81 g/mol, XLogP of 6.69, 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-[4-(2-hydroxyethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 11571154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).