1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

C31H35N7O2S2 — CID 68900796

About 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 68900796) has the molecular formula C31H35N7O2S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
• PubChem CID: 68900796
• Molecular Formula: C31H35N7O2S2
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.23
• IUPAC Name: 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
• SMILES: CSC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2ccc(O)c(C)c2)n1
• InChI: InChI=1S/C31H35N7O2S2/c1-19(2)29-35-34-27-14-12-23(18-37(27)29)42-25-10-8-7-9-21(25)17-32-30(40)33-28-16-26(31(4,5)41-6)36-38(28)22-11-13-24(39)20(3)15-22/h7-16,18-19,39H,17H2,1-6H3,(H2,32,33,40)
• InChIKey: UYDGCJQZGJDXRK-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 109.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?

The IUPAC name of 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 68900796) is 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

What is the SMILES notation for 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?

The canonical SMILES for 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CSC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2ccc(O)c(C)c2)n1.

What is the InChIKey of 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?

The InChIKey is UYDGCJQZGJDXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2S2/c1-19(2)29-35-34-27-14-12-23(18-37(27)29)42-25-10-8-7-9-21(25)17-32-30(40)33-28-16-26(31(4,5)41-6)36-38(28)22-11-13-24(39)20(3)15-22/h7-16,18-19,39H,17H2,1-6H3,(H2,32,33,40).

What are the key properties of 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?

1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea has a molecular weight of 601.80 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-hydroxy-3-methylphenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 68900796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).