4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile

C26H24ClN7O3S — CID 145048404

About 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile

4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile (PubChem CID 145048404) has the molecular formula C26H24ClN7O3S and a molecular weight of 550.04 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile
• PubChem CID: 145048404
• Molecular Formula: C26H24ClN7O3S
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.13
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile
• SMILES: CN(Cc1ccc(Cl)s1)c1cc(-c2ccn(CC(=O)c3ncccn3)c(=O)c2C#N)nn1C(=O)C(C)(C)C
• InChI: InChI=1S/C26H24ClN7O3S/c1-26(2,3)25(37)34-22(32(4)14-16-6-7-21(27)38-16)12-19(31-34)17-8-11-33(24(36)18(17)13-28)15-20(35)23-29-9-5-10-30-23/h5-12H,14-15H2,1-4H3
• InChIKey: NXZMOFXRBXNLDW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 126.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile?

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile (CID 145048404) is 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile?

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile is CN(Cc1ccc(Cl)s1)c1cc(-c2ccn(CC(=O)c3ncccn3)c(=O)c2C#N)nn1C(=O)C(C)(C)C.

What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile?

The InChIKey is NXZMOFXRBXNLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O3S/c1-26(2,3)25(37)34-22(32(4)14-16-6-7-21(27)38-16)12-19(31-34)17-8-11-33(24(36)18(17)13-28)15-20(35)23-29-9-5-10-30-23/h5-12H,14-15H2,1-4H3.

What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile?

4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile has a molecular weight of 550.04 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-(2-oxo-2-pyrimidin-2-ylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 145048404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).