N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C25H25ClN4O4S — CID 121364679

About N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364679) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 121364679
• Molecular Formula: C25H25ClN4O4S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.13
• IUPAC Name: N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCSc1cc(Cl)co1
• InChI: InChI=1S/C25H25ClN4O4S/c1-33-17-22-21(25(32)27-9-11-35-24-12-20(26)16-34-24)15-30(28-22)14-19-7-5-18(6-8-19)13-29-10-3-2-4-23(29)31/h2-8,10,12,15-16H,9,11,13-14,17H2,1H3,(H,27,32)
• InChIKey: QTJRJSYRRRQIMT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364679) is N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCSc1cc(Cl)co1.

What is the InChIKey of N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is QTJRJSYRRRQIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-33-17-22-21(25(32)27-9-11-35-24-12-20(26)16-34-24)15-30(28-22)14-19-7-5-18(6-8-19)13-29-10-3-2-4-23(29)31/h2-8,10,12,15-16H,9,11,13-14,17H2,1H3,(H,27,32).

What are the key properties of N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?

N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorofuran-2-yl)sulfanylethyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).