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

IUPACmethyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cn1c(C#N)ccc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c1=O
InChIInChI=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
InChIKeyHULGBSKIZDTACU-UHFFFAOYSA-N
MW533.03 g/mol
LogP4.02
Rot. Bonds7

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 Namemethyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate
PubChem CID118959488
Molecular FormulaC23H21ClN4O5S2
Molecular Weight533.03 g/mol
Exact Mass532.06
IUPAC Namemethyl 3-[3-[5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-cyano-2-oxo-1-pyridinyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cn1c(C#N)ccc(-c2cc(SCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c1=O
InChIInChI=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
InChIKeyHULGBSKIZDTACU-UHFFFAOYSA-N
XLogP4.02
TPSA124.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).