4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one

C23H18ClN5O6S — CID 137002525

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one

4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one (PubChem CID 137002525) has the molecular formula C23H18ClN5O6S and a molecular weight of 527.95 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one
• PubChem CID: 137002525
• Molecular Formula: C23H18ClN5O6S
• Molecular Weight: 527.95 g/mol
• Exact Mass: 527.07
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one
• SMILES: COc1c(-c2ccn(Cc3ccco3)c(=O)c2O)nn(C(=O)c2cnco2)c1NCc1ccc(Cl)s1
• InChI: InChI=1S/C23H18ClN5O6S/c1-33-20-18(15-6-7-28(23(32)19(15)30)11-13-3-2-8-34-13)27-29(22(31)16-10-25-12-35-16)21(20)26-9-14-4-5-17(24)36-14/h2-8,10,12,26,30H,9,11H2,1H3
• InChIKey: BSRFZMOMHOTCGX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.95
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one?

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one (CID 137002525) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one.

What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one?

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one is COc1c(-c2ccn(Cc3ccco3)c(=O)c2O)nn(C(=O)c2cnco2)c1NCc1ccc(Cl)s1.

What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one?

The InChIKey is BSRFZMOMHOTCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O6S/c1-33-20-18(15-6-7-28(23(32)19(15)30)11-13-3-2-8-34-13)27-29(22(31)16-10-25-12-35-16)21(20)26-9-14-4-5-17(24)36-14/h2-8,10,12,26,30H,9,11H2,1H3.

What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one?

4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one has a molecular weight of 527.95 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(1,3-oxazole-5-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)-3-hydroxypyridin-2-one is sourced from PubChem (CID 137002525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).