tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate

C24H29N5O7 — CID 177233802

About tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate

tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate (PubChem CID 177233802) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate
• PubChem CID: 177233802
• Molecular Formula: C24H29N5O7
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.21
• IUPAC Name: tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate
• SMILES: COc1cccc(O)c1-c1cc(N(C(=O)OC(C)(C)C)c2cncc(=O)[nH]2)nn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H29N5O7/c1-23(2,3)35-21(32)28(18-12-25-13-19(31)26-18)17-11-14(20-15(30)9-8-10-16(20)34-7)29(27-17)22(33)36-24(4,5)6/h8-13,30H,1-7H3,(H,26,31)
• InChIKey: KBJFILWLLJSCNP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 148.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate (CID 177233802) is tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate is COc1cccc(O)c1-c1cc(N(C(=O)OC(C)(C)C)c2cncc(=O)[nH]2)nn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate?

The InChIKey is KBJFILWLLJSCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7/c1-23(2,3)35-21(32)28(18-12-25-13-19(31)26-18)17-11-14(20-15(30)9-8-10-16(20)34-7)29(27-17)22(33)36-24(4,5)6/h8-13,30H,1-7H3,(H,26,31).

What are the key properties of tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate?

tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate has a molecular weight of 499.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(2-hydroxy-6-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate is sourced from PubChem (CID 177233802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).