methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate

C18H12Cl3FN2O2 — CID 19356254

IUPACmethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CF
InChIInChI=1S/C18H12Cl3FN2O2/c1-26-18(25)16-13(9-22)17(10-2-4-11(19)5-3-10)24(23-16)15-7-6-12(20)8-14(15)21/h2-8H,9H2,1H3
InChIKeyACIRKAVKIITQDY-UHFFFAOYSA-N
MW413.66 g/mol
LogP5.76
Rot. Bonds4

About methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate

methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate (PubChem CID 19356254) has the molecular formula C18H12Cl3FN2O2 and a molecular weight of 413.66 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
PubChem CID19356254
Molecular FormulaC18H12Cl3FN2O2
Molecular Weight413.66 g/mol
Exact Mass411.99
IUPAC Namemethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CF
InChIInChI=1S/C18H12Cl3FN2O2/c1-26-18(25)16-13(9-22)17(10-2-4-11(19)5-3-10)24(23-16)15-7-6-12(20)8-14(15)21/h2-8H,9H2,1H3
InChIKeyACIRKAVKIITQDY-UHFFFAOYSA-N
XLogP5.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate (CID 19356254) is methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CF.
What is the InChIKey of methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate?
The InChIKey is ACIRKAVKIITQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3FN2O2/c1-26-18(25)16-13(9-22)17(10-2-4-11(19)5-3-10)24(23-16)15-7-6-12(20)8-14(15)21/h2-8H,9H2,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate?
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate has a molecular weight of 413.66 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 19356254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).