5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole

C23H16Cl2F7N5O — CID 161408069

IUPAC5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1ccc(C(F)(F)F)n1.Cn1nc(C(F)(F)F)c(C(N)=O)c1-c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H11Cl2F4N3O.C5H5F3N2/c1-27-15(14(17(25)28)16(26-27)18(22,23)24)10-4-3-9(21)7-11(10)8-2-5-12(19)13(20)6-8;1-10-3-2-4(9-10)5(6,7)8/h2-7H,1H3,(H2,25,28);2-3H,1H3
InChIKeyVVCOIRUQEXAQOX-UHFFFAOYSA-N
MW582.31 g/mol
LogP6.76
Rot. Bonds3

About 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole

5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 161408069) has the molecular formula C23H16Cl2F7N5O and a molecular weight of 582.31 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID161408069
Molecular FormulaC23H16Cl2F7N5O
Molecular Weight582.31 g/mol
Exact Mass581.06
IUPAC Name5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1ccc(C(F)(F)F)n1.Cn1nc(C(F)(F)F)c(C(N)=O)c1-c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H11Cl2F4N3O.C5H5F3N2/c1-27-15(14(17(25)28)16(26-27)18(22,23)24)10-4-3-9(21)7-11(10)8-2-5-12(19)13(20)6-8;1-10-3-2-4(9-10)5(6,7)8/h2-7H,1H3,(H2,25,28);2-3H,1H3
InChIKeyVVCOIRUQEXAQOX-UHFFFAOYSA-N
XLogP6.76
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.31
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole (CID 161408069) is 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole is Cn1ccc(C(F)(F)F)n1.Cn1nc(C(F)(F)F)c(C(N)=O)c1-c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is VVCOIRUQEXAQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F4N3O.C5H5F3N2/c1-27-15(14(17(25)28)16(26-27)18(22,23)24)10-4-3-9(21)7-11(10)8-2-5-12(19)13(20)6-8;1-10-3-2-4(9-10)5(6,7)8/h2-7H,1H3,(H2,25,28);2-3H,1H3.
What are the key properties of 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole?
5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 582.31 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 161408069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).