1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine

C14H12Cl2F5N3OS — CID 20717092

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine (PubChem CID 20717092) has the molecular formula C14H12Cl2F5N3OS and a molecular weight of 436.23 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine
• PubChem CID: 20717092
• Molecular Formula: C14H12Cl2F5N3OS
• Molecular Weight: 436.23 g/mol
• Exact Mass: 435.00
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine
• SMILES: COCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1/S(F)=C(/C)F
• InChI: InChI=1S/C14H12Cl2F5N3OS/c1-6(17)26(21)12-10(5-25-2)23-24(13(12)22)11-8(15)3-7(4-9(11)16)14(18,19)20/h3-4H,5,22H2,1-2H3
• InChIKey: ZIQVHHAROMRJKX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 53.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.23
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine?

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine (CID 20717092) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine.

What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine?

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine is COCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1/S(F)=C(/C)F.

What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine?

The InChIKey is ZIQVHHAROMRJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F5N3OS/c1-6(17)26(21)12-10(5-25-2)23-24(13(12)22)11-8(15)3-7(4-9(11)16)14(18,19)20/h3-4H,5,22H2,1-2H3.

What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine?

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine has a molecular weight of 436.23 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-(methoxymethyl)pyrazol-5-amine is sourced from PubChem (CID 20717092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).