3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate

C27H33ClN4O6S — CID 153394232

About 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate

3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 153394232) has the molecular formula C27H33ClN4O6S and a molecular weight of 577.10 g/mol. Its IUPAC name is 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 153394232
• Molecular Formula: C27H33ClN4O6S
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.18
• IUPAC Name: 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOC(=O)CCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c1=O
• InChI: InChI=1S/C27H33ClN4O6S/c1-26(2,3)24(35)32-21(29-15-17-9-10-20(28)39-17)14-19(30-32)18-8-7-12-31(23(18)34)13-11-22(33)37-16-38-25(36)27(4,5)6/h7-10,12,14,29H,11,13,15-16H2,1-6H3
• InChIKey: PHTFPNRNXNFOES-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate (CID 153394232) is 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)CCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c1=O.

What is the InChIKey of 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate?

The InChIKey is PHTFPNRNXNFOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O6S/c1-26(2,3)24(35)32-21(29-15-17-9-10-20(28)39-17)14-19(30-32)18-8-7-12-31(23(18)34)13-11-22(33)37-16-38-25(36)27(4,5)6/h7-10,12,14,29H,11,13,15-16H2,1-6H3.

What are the key properties of 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate?

3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 577.10 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 153394232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).