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

C31H32N8OS — CID 68904042

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

1-[3-tert-butyl-1-(3-cyanophenyl)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 68904042) has the molecular formula C31H32N8OS and a molecular weight of 564.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-cyanophenyl)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-[3-tert-butyl-1-(3-cyanophenyl)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: 68904042
• Molecular Formula: C31H32N8OS
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.24
• IUPAC Name: 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
• SMILES: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C#N)c3)cn12
• InChI: InChI=1S/C31H32N8OS/c1-20(2)29-36-35-27-14-13-24(19-38(27)29)41-25-12-7-6-10-22(25)18-33-30(40)34-28-16-26(31(3,4)5)37-39(28)23-11-8-9-21(15-23)17-32/h6-16,19-20H,18H2,1-5H3,(H2,33,34,40)
• InChIKey: QRKZIGGZRGLUCD-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 112.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-cyanophenyl)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-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 68904042) is 1-[3-tert-butyl-1-(3-cyanophenyl)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-[3-tert-butyl-1-(3-cyanophenyl)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-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C#N)c3)cn12.

What is the InChIKey of 1-[3-tert-butyl-1-(3-cyanophenyl)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 QRKZIGGZRGLUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8OS/c1-20(2)29-36-35-27-14-13-24(19-38(27)29)41-25-12-7-6-10-22(25)18-33-30(40)34-28-16-26(31(3,4)5)37-39(28)23-11-8-9-21(15-23)17-32/h6-16,19-20H,18H2,1-5H3,(H2,33,34,40).

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

1-[3-tert-butyl-1-(3-cyanophenyl)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 564.72 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-cyanophenyl)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 68904042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).