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

C21H15ClF4N6S — CID 19343653

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

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343653) has the molecular formula C21H15ClF4N6S and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19343653
• Molecular Formula: C21H15ClF4N6S
• Molecular Weight: 494.91 g/mol
• Exact Mass: 494.07
• IUPAC Name: 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Fc1cc(F)c(Cn2cc(NC(=S)Nc3cnn(Cc4cccc(Cl)c4)c3)cn2)c(F)c1F
• InChI: InChI=1S/C21H15ClF4N6S/c22-13-3-1-2-12(4-13)8-31-9-14(6-27-31)29-21(33)30-15-7-28-32(10-15)11-16-17(23)5-18(24)20(26)19(16)25/h1-7,9-10H,8,11H2,(H2,29,30,33)
• InChIKey: XTKUPPZRFLINOH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.91
LogP ≤ 5	5.19
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19343653) is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea.

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

The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea is Fc1cc(F)c(Cn2cc(NC(=S)Nc3cnn(Cc4cccc(Cl)c4)c3)cn2)c(F)c1F.

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

The InChIKey is XTKUPPZRFLINOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N6S/c22-13-3-1-2-12(4-13)8-31-9-14(6-27-31)29-21(33)30-15-7-28-32(10-15)11-16-17(23)5-18(24)20(26)19(16)25/h1-7,9-10H,8,11H2,(H2,29,30,33).

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

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 494.91 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).