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

C19H12ClF5N4O2 — CID 38631034

IUPAC1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(CNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H12ClF5N4O2/c20-10-2-1-3-12(6-10)29-17(19(23,24)25)13(8-27-29)18(31)26-9-16(30)28-11-4-5-14(21)15(22)7-11/h1-8H,9H2,(H,26,31)(H,28,30)
InChIKeyYBTDPOXCQKSVNO-UHFFFAOYSA-N
MW458.77 g/mol
LogP4.19
Rot. Bonds5

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

1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 38631034) has the molecular formula C19H12ClF5N4O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID38631034
Molecular FormulaC19H12ClF5N4O2
Molecular Weight458.77 g/mol
Exact Mass458.06
IUPAC Name1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(CNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H12ClF5N4O2/c20-10-2-1-3-12(6-10)29-17(19(23,24)25)13(8-27-29)18(31)26-9-16(30)28-11-4-5-14(21)15(22)7-11/h1-8H,9H2,(H,26,31)(H,28,30)
InChIKeyYBTDPOXCQKSVNO-UHFFFAOYSA-N
XLogP4.19
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.77
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923
1-(3-chlorophenyl)-N-(4-iodophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46635513
1-(3-chlorophenyl)-N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52817908
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24547905
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
N-[3-(carbamoylamino)phenyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33439470
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
1-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24664619

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 38631034) is 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(CNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YBTDPOXCQKSVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N4O2/c20-10-2-1-3-12(6-10)29-17(19(23,24)25)13(8-27-29)18(31)26-9-16(30)28-11-4-5-14(21)15(22)7-11/h1-8H,9H2,(H,26,31)(H,28,30).
What are the key properties of 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 458.77 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 38631034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).