1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine

C19H14ClF6N5O — CID 123854669

About 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine

1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 123854669) has the molecular formula C19H14ClF6N5O and a molecular weight of 477.80 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine
• PubChem CID: 123854669
• Molecular Formula: C19H14ClF6N5O
• Molecular Weight: 477.80 g/mol
• Exact Mass: 477.08
• IUPAC Name: 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine
• SMILES: OC(N=C(Nc1cc(F)cc(Cl)c1)Nc1cc(C(F)F)[nH]n1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C19H14ClF6N5O/c20-11-5-12(21)7-13(6-11)27-18(28-15-8-14(16(22)23)30-31-15)29-17(32)9-1-3-10(4-2-9)19(24,25)26/h1-8,16-17,32H,(H3,27,28,29,30,31)
• InChIKey: PIXMQZSZVAEBOE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 85.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.80
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine?

The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 123854669) is 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine.

What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine?

The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine is OC(N=C(Nc1cc(F)cc(Cl)c1)Nc1cc(C(F)F)[nH]n1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine?

The InChIKey is PIXMQZSZVAEBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF6N5O/c20-11-5-12(21)7-13(6-11)27-18(28-15-8-14(16(22)23)30-31-15)29-17(32)9-1-3-10(4-2-9)19(24,25)26/h1-8,16-17,32H,(H3,27,28,29,30,31).

What are the key properties of 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine?

1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 477.80 g/mol, XLogP of 5.73, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-fluorophenyl)-3-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 123854669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).