1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

C22H19Cl4FN4O5S2 — CID 146291676

About 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea

1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (PubChem CID 146291676) has the molecular formula C22H19Cl4FN4O5S2 and a molecular weight of 644.36 g/mol. Its IUPAC name is 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
• PubChem CID: 146291676
• Molecular Formula: C22H19Cl4FN4O5S2
• Molecular Weight: 644.36 g/mol
• Exact Mass: 641.95
• IUPAC Name: 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
• SMILES: COCn1nc(Cc2ccc(Cl)cc2Cl)c2c1COCC2=C(F)CNC(=O)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C22H19Cl4FN4O5S2/c1-35-10-31-18-9-36-8-13(20(18)17(29-31)4-11-2-3-12(23)5-14(11)24)16(27)7-28-22(32)30-38(33,34)19-6-15(25)21(26)37-19/h2-3,5-6H,4,7-10H2,1H3,(H2,28,30,32)
• InChIKey: RGZBKFQKECOWMP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.36
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea (CID 146291676) is 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is COCn1nc(Cc2ccc(Cl)cc2Cl)c2c1COCC2=C(F)CNC(=O)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

The InChIKey is RGZBKFQKECOWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl4FN4O5S2/c1-35-10-31-18-9-36-8-13(20(18)17(29-31)4-11-2-3-12(23)5-14(11)24)16(27)7-28-22(32)30-38(33,34)19-6-15(25)21(26)37-19/h2-3,5-6H,4,7-10H2,1H3,(H2,28,30,32).

What are the key properties of 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea?

1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea has a molecular weight of 644.36 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(2,4-dichlorophenyl)methyl]-1-(methoxymethyl)-7H-pyrano[3,4-c]pyrazol-4-ylidene]-2-fluoroethyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 146291676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).