1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

C23H24Cl3F3N6S — CID 19334461

About 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19334461) has the molecular formula C23H24Cl3F3N6S and a molecular weight of 579.91 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• PubChem CID: 19334461
• Molecular Formula: C23H24Cl3F3N6S
• Molecular Weight: 579.91 g/mol
• Exact Mass: 578.08
• IUPAC Name: 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
• SMILES: Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
• InChI: InChI=1S/C23H24Cl3F3N6S/c1-12-19(13(2)35(32-12)11-15-6-7-16(24)10-17(15)25)31-22(36)30-8-3-9-34-20(14-4-5-14)18(26)21(33-34)23(27,28)29/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H2,30,31,36)
• InChIKey: UYVHYTVYSRIEEM-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.91
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19334461) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.

What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

The InChIKey is UYVHYTVYSRIEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3F3N6S/c1-12-19(13(2)35(32-12)11-15-6-7-16(24)10-17(15)25)31-22(36)30-8-3-9-34-20(14-4-5-14)18(26)21(33-34)23(27,28)29/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H2,30,31,36).

What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 579.91 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19334461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).