methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate

C23H21ClN4O5S2 — CID 118959488

About methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate

methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate (PubChem CID 118959488) has the molecular formula C23H21ClN4O5S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate
• PubChem CID: 118959488
• Molecular Formula: C23H21ClN4O5S2
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.06
• IUPAC Name: methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate
• SMILES: COC(=O)C(=O)Cn1c(C#N)ccc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c1=O
• InChI: InChI=1S/C23H21ClN4O5S2/c1-23(2,3)22(32)28-19(34-12-14-6-8-18(24)35-14)9-16(26-28)15-7-5-13(10-25)27(20(15)30)11-17(29)21(31)33-4/h5-9H,11-12H2,1-4H3
• InChIKey: HULGBSKIZDTACU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 124.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate?

The IUPAC name of methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate (CID 118959488) is methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate.

What is the SMILES notation for methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate?

The canonical SMILES for methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate is COC(=O)C(=O)Cn1c(C#N)ccc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c1=O.

What is the InChIKey of methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate?

The InChIKey is HULGBSKIZDTACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S2/c1-23(2,3)22(32)28-19(34-12-14-6-8-18(24)35-14)9-16(26-28)15-7-5-13(10-25)27(20(15)30)11-17(29)21(31)33-4/h5-9H,11-12H2,1-4H3.

What are the key properties of methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate?

methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate has a molecular weight of 533.03 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate is sourced from PubChem (CID 118959488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).