4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid

C46H56Cl2N8O7S2 — CID 159744781

About 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid

4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid (PubChem CID 159744781) has the molecular formula C46H56Cl2N8O7S2 and a molecular weight of 968.04 g/mol. Its IUPAC name is 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid
• PubChem CID: 159744781
• Molecular Formula: C46H56Cl2N8O7S2
• Molecular Weight: 968.04 g/mol
• Exact Mass: 966.31
• IUPAC Name: 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)C(=O)O.CC(C)(C)C(=O)n1nc(-c2cc(N3CCOCC3)[nH]c(=O)c2)cc1CCc1ccc(Cl)s1.O=c1cc(-c2cc(CCc3ccc(Cl)s3)[nH]n2)cc(N2CCOCC2)[nH]1
• InChI: InChI=1S/C23H27ClN4O3S.C18H19ClN4O2S.C5H10O2/c1-23(2,3)22(30)28-16(4-5-17-6-7-19(24)32-17)14-18(26-28)15-12-20(25-21(29)13-15)27-8-10-31-11-9-27;19-16-4-3-14(26-16)2-1-13-11-15(22-21-13)12-9-17(20-18(24)10-12)23-5-7-25-8-6-23;1-5(2,3)4(6)7/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,25,29);3-4,9-11H,1-2,5-8H2,(H,20,24)(H,21,22);1-3H3,(H,6,7)
• InChIKey: NCXDNKZDOIRLJE-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 191.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.04
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid?

The IUPAC name of 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid (CID 159744781) is 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid.

What is the SMILES notation for 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid?

The canonical SMILES for 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.CC(C)(C)C(=O)n1nc(-c2cc(N3CCOCC3)[nH]c(=O)c2)cc1CCc1ccc(Cl)s1.O=c1cc(-c2cc(CCc3ccc(Cl)s3)[nH]n2)cc(N2CCOCC2)[nH]1.

What is the InChIKey of 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid?

The InChIKey is NCXDNKZDOIRLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S.C18H19ClN4O2S.C5H10O2/c1-23(2,3)22(30)28-16(4-5-17-6-7-19(24)32-17)14-18(26-28)15-12-20(25-21(29)13-15)27-8-10-31-11-9-27;19-16-4-3-14(26-16)2-1-13-11-15(22-21-13)12-9-17(20-18(24)10-12)23-5-7-25-8-6-23;1-5(2,3)4(6)7/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,25,29);3-4,9-11H,1-2,5-8H2,(H,20,24)(H,21,22);1-3H3,(H,6,7).

What are the key properties of 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid?

4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid has a molecular weight of 968.04 g/mol, XLogP of 8.48, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid is sourced from PubChem (CID 159744781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).