tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid

C27H30N6O5 — CID 126736338

About tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid

tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid (PubChem CID 126736338) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid
• PubChem CID: 126736338
• Molecular Formula: C27H30N6O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.23
• IUPAC Name: tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid
• SMILES: COc1cc(-c2nc3c(C#N)c[nH]n3c2Nc2ccc(CN(C(=O)O)C(C)(C)C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C27H30N6O5/c1-27(2,3)32(26(34)35)15-16-7-9-19(10-8-16)30-25-22(31-24-18(13-28)14-29-33(24)25)17-11-20(36-4)23(38-6)21(12-17)37-5/h7-12,14,29-30H,15H2,1-6H3,(H,34,35)
• InChIKey: WLSIHTWQKZWSGK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 137.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid (CID 126736338) is tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid is COc1cc(-c2nc3c(C#N)c[nH]n3c2Nc2ccc(CN(C(=O)O)C(C)(C)C)cc2)cc(OC)c1OC.

What is the InChIKey of tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid?

The InChIKey is WLSIHTWQKZWSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-27(2,3)32(26(34)35)15-16-7-9-19(10-8-16)30-25-22(31-24-18(13-28)14-29-33(24)25)17-11-20(36-4)23(38-6)21(12-17)37-5/h7-12,14,29-30H,15H2,1-6H3,(H,34,35).

What are the key properties of tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid?

tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid has a molecular weight of 518.57 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[4-[[7-cyano-2-(3,4,5-trimethoxyphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]phenyl]methyl]carbamic acid is sourced from PubChem (CID 126736338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).