6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one

C25H23Cl2N5O3S — CID 118959296

IUPAC6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccc(=O)n(CC(=O)c3ccccn3)c2Cl)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H23Cl2N5O3S/c1-25(2,3)24(35)32-21(29-13-15-7-9-20(26)36-15)12-18(30-32)16-8-10-22(34)31(23(16)27)14-19(33)17-6-4-5-11-28-17/h4-12,29H,13-14H2,1-3H3
InChIKeyXCHRWPHUBGXXKO-UHFFFAOYSA-N
MW544.46 g/mol
LogP5.66
Rot. Bonds7

About 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one

6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one (PubChem CID 118959296) has the molecular formula C25H23Cl2N5O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one.

Molecular Properties

Compound Name6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one
PubChem CID118959296
Molecular FormulaC25H23Cl2N5O3S
Molecular Weight544.46 g/mol
Exact Mass543.09
IUPAC Name6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2ccc(=O)n(CC(=O)c3ccccn3)c2Cl)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H23Cl2N5O3S/c1-25(2,3)24(35)32-21(29-13-15-7-9-20(26)36-15)12-18(30-32)16-8-10-22(34)31(23(16)27)14-19(33)17-6-4-5-11-28-17/h4-12,29H,13-14H2,1-3H3
InChIKeyXCHRWPHUBGXXKO-UHFFFAOYSA-N
XLogP5.66
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one?
The IUPAC name of 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one (CID 118959296) is 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one.
What is the SMILES notation for 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one?
The canonical SMILES for 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2ccc(=O)n(CC(=O)c3ccccn3)c2Cl)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one?
The InChIKey is XCHRWPHUBGXXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3S/c1-25(2,3)24(35)32-21(29-13-15-7-9-20(26)36-15)12-18(30-32)16-8-10-22(34)31(23(16)27)14-19(33)17-6-4-5-11-28-17/h4-12,29H,13-14H2,1-3H3.
What are the key properties of 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one?
6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one has a molecular weight of 544.46 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-pyridin-2-ylethyl)pyridin-2-one is sourced from PubChem (CID 118959296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).