1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine

C25H18Cl2F5N5 — CID 134331637

IUPAC1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine
SMILESCc1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1N/C(=N\Cc1cccc(Cl)c1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C25H18Cl2F5N5/c1-14-22(25(30,31)32)36-37(21-7-5-18(28)6-8-21)23(14)35-24(33-13-15-3-2-4-16(26)9-15)34-20-11-17(27)10-19(29)12-20/h2-12H,13H2,1H3,(H2,33,34,35)
InChIKeyWJRINJYWVDBEJF-UHFFFAOYSA-N
MW554.35 g/mol
LogP7.86
Rot. Bonds5

About 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine

1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine (PubChem CID 134331637) has the molecular formula C25H18Cl2F5N5 and a molecular weight of 554.35 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine
PubChem CID134331637
Molecular FormulaC25H18Cl2F5N5
Molecular Weight554.35 g/mol
Exact Mass553.09
IUPAC Name1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine
SMILESCc1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1N/C(=N\Cc1cccc(Cl)c1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C25H18Cl2F5N5/c1-14-22(25(30,31)32)36-37(21-7-5-18(28)6-8-21)23(14)35-24(33-13-15-3-2-4-16(26)9-15)34-20-11-17(27)10-19(29)12-20/h2-12H,13H2,1H3,(H2,33,34,35)
InChIKeyWJRINJYWVDBEJF-UHFFFAOYSA-N
XLogP7.86
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.35
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine (CID 134331637) is 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine is Cc1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1N/C(=N\Cc1cccc(Cl)c1)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine?
The InChIKey is WJRINJYWVDBEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F5N5/c1-14-22(25(30,31)32)36-37(21-7-5-18(28)6-8-21)23(14)35-24(33-13-15-3-2-4-16(26)9-15)34-20-11-17(27)10-19(29)12-20/h2-12H,13H2,1H3,(H2,33,34,35).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine?
1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine has a molecular weight of 554.35 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-2-[(3-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]guanidine is sourced from PubChem (CID 134331637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).