methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate

C25H24ClN5O6S — CID 118959390

About methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate

methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate (PubChem CID 118959390) has the molecular formula C25H24ClN5O6S and a molecular weight of 558.02 g/mol. Its IUPAC name is methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate
• PubChem CID: 118959390
• Molecular Formula: C25H24ClN5O6S
• Molecular Weight: 558.02 g/mol
• Exact Mass: 557.11
• IUPAC Name: methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)ccn(CC(=O)c2cocn2)c1=O
• InChI: InChI=1S/C25H24ClN5O6S/c1-25(2,3)24(35)31-20(27-10-14-5-6-19(26)38-14)9-16(29-31)15-7-8-30(22(33)21(15)23(34)36-4)11-18(32)17-12-37-13-28-17/h5-9,12-13,27H,10-11H2,1-4H3
• InChIKey: XUHYMZAPCYWMPI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 138.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.02
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate?

The IUPAC name of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate (CID 118959390) is methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate.

What is the SMILES notation for methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate?

The canonical SMILES for methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate is COC(=O)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)ccn(CC(=O)c2cocn2)c1=O.

What is the InChIKey of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate?

The InChIKey is XUHYMZAPCYWMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O6S/c1-25(2,3)24(35)31-20(27-10-14-5-6-19(26)38-14)9-16(29-31)15-7-8-30(22(33)21(15)23(34)36-4)11-18(32)17-12-37-13-28-17/h5-9,12-13,27H,10-11H2,1-4H3.

What are the key properties of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate?

methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate has a molecular weight of 558.02 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 118959390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).