N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H15Cl2F3N4O2 — CID 24547905

IUPACN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C20H15Cl2F3N4O2/c1-11-15(22)3-2-4-16(11)28-17(30)10-26-19(31)14-9-27-29(18(14)20(23,24)25)13-7-5-12(21)6-8-13/h2-9H,10H2,1H3,(H,26,31)(H,28,30)
InChIKeyUIRAHJNBWSXULG-UHFFFAOYSA-N
MW471.27 g/mol
LogP4.87
Rot. Bonds5

About N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 24547905) has the molecular formula C20H15Cl2F3N4O2 and a molecular weight of 471.27 g/mol. Its IUPAC name is N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID24547905
Molecular FormulaC20H15Cl2F3N4O2
Molecular Weight471.27 g/mol
Exact Mass470.05
IUPAC NameN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C20H15Cl2F3N4O2/c1-11-15(22)3-2-4-16(11)28-17(30)10-26-19(31)14-9-27-29(18(14)20(23,24)25)13-7-5-12(21)6-8-13/h2-9H,10H2,1H3,(H,26,31)(H,28,30)
InChIKeyUIRAHJNBWSXULG-UHFFFAOYSA-N
XLogP4.87
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 24547905) is N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UIRAHJNBWSXULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O2/c1-11-15(22)3-2-4-16(11)28-17(30)10-26-19(31)14-9-27-29(18(14)20(23,24)25)13-7-5-12(21)6-8-13/h2-9H,10H2,1H3,(H,26,31)(H,28,30).
What are the key properties of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 471.27 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24547905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).