1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea

C30H39N7OS — CID 46870310

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea (PubChem CID 46870310) has the molecular formula C30H39N7OS and a molecular weight of 545.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea
• PubChem CID: 46870310
• Molecular Formula: C30H39N7OS
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.29
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCC(Sc3ccc4nnc(C(C)C)n4c3)CC2)cc1
• InChI: InChI=1S/C30H39N7OS/c1-19(2)28-34-33-26-16-15-24(18-36(26)28)39-23-13-9-21(10-14-23)31-29(38)32-27-17-25(30(4,5)6)35-37(27)22-11-7-20(3)8-12-22/h7-8,11-12,15-19,21,23H,9-10,13-14H2,1-6H3,(H2,31,32,38)
• InChIKey: MHWDEKSMNYKBBP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 89.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea (CID 46870310) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCC(Sc3ccc4nnc(C(C)C)n4c3)CC2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea?

The InChIKey is MHWDEKSMNYKBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7OS/c1-19(2)28-34-33-26-16-15-24(18-36(26)28)39-23-13-9-21(10-14-23)31-29(38)32-27-17-25(30(4,5)6)35-37(27)22-11-7-20(3)8-12-22/h7-8,11-12,15-19,21,23H,9-10,13-14H2,1-6H3,(H2,31,32,38).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea has a molecular weight of 545.76 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]cyclohexyl]urea is sourced from PubChem (CID 46870310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).