2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine

C23H19Cl2F6N5O — CID 138655141

About 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine

2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine (PubChem CID 138655141) has the molecular formula C23H19Cl2F6N5O and a molecular weight of 566.33 g/mol. Its IUPAC name is 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine
• PubChem CID: 138655141
• Molecular Formula: C23H19Cl2F6N5O
• Molecular Weight: 566.33 g/mol
• Exact Mass: 565.09
• IUPAC Name: 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine
• SMILES: OC(/N=C(/Nc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)nn1C1CCCC1)c1cc(F)c(Cl)cc1F
• InChI: InChI=1S/C23H19Cl2F6N5O/c24-11-5-12(26)7-13(6-11)32-22(34-21(37)15-8-18(28)16(25)9-17(15)27)33-20-10-19(23(29,30)31)35-36(20)14-3-1-2-4-14/h5-10,14,21,37H,1-4H2,(H2,32,33,34)
• InChIKey: YRUGSDLLHPCXBA-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.33
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine?

The IUPAC name of 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine (CID 138655141) is 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine.

What is the SMILES notation for 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine?

The canonical SMILES for 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine is OC(/N=C(/Nc1cc(F)cc(Cl)c1)Nc1cc(C(F)(F)F)nn1C1CCCC1)c1cc(F)c(Cl)cc1F.

What is the InChIKey of 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine?

The InChIKey is YRUGSDLLHPCXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F6N5O/c24-11-5-12(26)7-13(6-11)32-22(34-21(37)15-8-18(28)16(25)9-17(15)27)33-20-10-19(23(29,30)31)35-36(20)14-3-1-2-4-14/h5-10,14,21,37H,1-4H2,(H2,32,33,34).

What are the key properties of 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine?

2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine has a molecular weight of 566.33 g/mol, XLogP of 7.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2,5-difluorophenyl)-hydroxymethyl]-1-(3-chloro-5-fluorophenyl)-3-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine is sourced from PubChem (CID 138655141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).