[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone

C20H21ClF5N3O4S — CID 58308434

About [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone

[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone (PubChem CID 58308434) has the molecular formula C20H21ClF5N3O4S and a molecular weight of 529.92 g/mol. Its IUPAC name is [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone
• PubChem CID: 58308434
• Molecular Formula: C20H21ClF5N3O4S
• Molecular Weight: 529.92 g/mol
• Exact Mass: 529.09
• IUPAC Name: [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone
• SMILES: COc1ccc(C(=O)c2cnn(C)c2OCC(F)(F)C(F)(F)F)c(Cl)c1N=S1(=O)CCCCC1
• InChI: InChI=1S/C20H21ClF5N3O4S/c1-29-18(33-11-19(22,23)20(24,25)26)13(10-27-29)17(30)12-6-7-14(32-2)16(15(12)21)28-34(31)8-4-3-5-9-34/h6-7,10H,3-5,8-9,11H2,1-2H3
• InChIKey: NEIOQHDPPVUEMO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.92
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone?

The IUPAC name of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone (CID 58308434) is [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone.

What is the SMILES notation for [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone?

The canonical SMILES for [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCC(F)(F)C(F)(F)F)c(Cl)c1N=S1(=O)CCCCC1.

What is the InChIKey of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone?

The InChIKey is NEIOQHDPPVUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF5N3O4S/c1-29-18(33-11-19(22,23)20(24,25)26)13(10-27-29)17(30)12-6-7-14(32-2)16(15(12)21)28-34(31)8-4-3-5-9-34/h6-7,10H,3-5,8-9,11H2,1-2H3.

What are the key properties of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone?

[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone has a molecular weight of 529.92 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).