1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea

C21H14Cl2F4N6S — CID 19395364

About 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19395364) has the molecular formula C21H14Cl2F4N6S and a molecular weight of 529.35 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19395364
• Molecular Formula: C21H14Cl2F4N6S
• Molecular Weight: 529.35 g/mol
• Exact Mass: 528.03
• IUPAC Name: 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Fc1cc(F)c(F)c(Cn2ccc(NC(=S)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)n2)c1F
• InChI: InChI=1S/C21H14Cl2F4N6S/c22-12-2-1-11(15(23)5-12)8-33-9-13(7-28-33)29-21(34)30-18-3-4-32(31-18)10-14-19(26)16(24)6-17(25)20(14)27/h1-7,9H,8,10H2,(H2,29,30,31,34)
• InChIKey: BKCILMHJOVMFPQ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.35
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19395364) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1cc(F)c(F)c(Cn2ccc(NC(=S)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)n2)c1F.

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

The InChIKey is BKCILMHJOVMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F4N6S/c22-12-2-1-11(15(23)5-12)8-33-9-13(7-28-33)29-21(34)30-18-3-4-32(31-18)10-14-19(26)16(24)6-17(25)20(14)27/h1-7,9H,8,10H2,(H2,29,30,31,34).

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

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 529.35 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19395364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).