5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile

C25H22ClN7O3S — CID 118959566

About 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile

5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile (PubChem CID 118959566) has the molecular formula C25H22ClN7O3S and a molecular weight of 536.02 g/mol. Its IUPAC name is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile
• PubChem CID: 118959566
• Molecular Formula: C25H22ClN7O3S
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.12
• IUPAC Name: 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile
• SMILES: CC(C)(C)C(=O)n1nc(-c2cc(C#N)cn(CC(=O)c3cnccn3)c2=O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C25H22ClN7O3S/c1-25(2,3)24(36)33-22(30-11-16-4-5-21(26)37-16)9-18(31-33)17-8-15(10-27)13-32(23(17)35)14-20(34)19-12-28-6-7-29-19/h4-9,12-13,30H,11,14H2,1-3H3
• InChIKey: OZCFUEMZEPHLRW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 135.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile (CID 118959566) is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile is CC(C)(C)C(=O)n1nc(-c2cc(C#N)cn(CC(=O)c3cnccn3)c2=O)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile?

The InChIKey is OZCFUEMZEPHLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O3S/c1-25(2,3)24(36)33-22(30-11-16-4-5-21(26)37-16)9-18(31-33)17-8-15(10-27)13-32(23(17)35)14-20(34)19-12-28-6-7-29-19/h4-9,12-13,30H,11,14H2,1-3H3.

What are the key properties of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile?

5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile has a molecular weight of 536.02 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-(2-oxo-2-pyrazin-2-ylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 118959566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).