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

C30H27ClF5N3O4S — CID 58308456

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

[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308456) has the molecular formula C30H27ClF5N3O4S and a molecular weight of 656.07 g/mol. Its IUPAC name is [2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
• PubChem CID: 58308456
• Molecular Formula: C30H27ClF5N3O4S
• Molecular Weight: 656.07 g/mol
• Exact Mass: 655.13
• IUPAC Name: [2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
• SMILES: Cn1ncc(C(=O)c2ccc(OCC(F)(F)C(F)(F)F)c(N=S3(=O)CCCCC3)c2Cl)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C30H27ClF5N3O4S/c1-39-28(42-17-19-9-10-20-7-3-4-8-21(20)15-19)23(16-37-39)27(40)22-11-12-24(43-18-29(32,33)30(34,35)36)26(25(22)31)38-44(41)13-5-2-6-14-44/h3-4,7-12,15-16H,2,5-6,13-14,17-18H2,1H3
• InChIKey: TZAPIRGICBLVGO-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.07
LogP ≤ 5	7.90
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-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?

The IUPAC name of [2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308456) is [2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

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

The canonical SMILES for [2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is Cn1ncc(C(=O)c2ccc(OCC(F)(F)C(F)(F)F)c(N=S3(=O)CCCCC3)c2Cl)c1OCc1ccc2ccccc2c1.

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

The InChIKey is TZAPIRGICBLVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF5N3O4S/c1-39-28(42-17-19-9-10-20-7-3-4-8-21(20)15-19)23(16-37-39)27(40)22-11-12-24(43-18-29(32,33)30(34,35)36)26(25(22)31)38-44(41)13-5-2-6-14-44/h3-4,7-12,15-16H,2,5-6,13-14,17-18H2,1H3.

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

[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 656.07 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).