1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea

C19H13F7N4S — CID 17374611

About 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea

1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 17374611) has the molecular formula C19H13F7N4S and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 17374611
• Molecular Formula: C19H13F7N4S
• Molecular Weight: 462.39 g/mol
• Exact Mass: 462.07
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=S)Nc1ccc(F)cc1F
• InChI: InChI=1S/C19H13F7N4S/c1-7-18(28-19(31)27-12-4-3-9(20)5-11(12)21)8(2)30(29-7)6-10-13(22)15(24)17(26)16(25)14(10)23/h3-5H,6H2,1-2H3,(H2,27,28,31)
• InChIKey: XHIRHHGVZWNHFQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.39
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 17374611) is 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=S)Nc1ccc(F)cc1F.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea?

The InChIKey is XHIRHHGVZWNHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F7N4S/c1-7-18(28-19(31)27-12-4-3-9(20)5-11(12)21)8(2)30(29-7)6-10-13(22)15(24)17(26)16(25)14(10)23/h3-5H,6H2,1-2H3,(H2,27,28,31).

What are the key properties of 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea?

1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 462.39 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 17374611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).