1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C22H14Cl2F3N3OS — CID 42662978

IUPAC1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H14Cl2F3N3OS/c23-16-7-6-15(10-17(16)24)30-19(11-18(29-30)20-5-2-8-32-20)21(31)28-12-13-3-1-4-14(9-13)22(25,26)27/h1-11H,12H2,(H,28,31)
InChIKeyITQQLECMJXYWHG-UHFFFAOYSA-N
MW496.34 g/mol
LogP6.86
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 42662978) has the molecular formula C22H14Cl2F3N3OS and a molecular weight of 496.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID42662978
Molecular FormulaC22H14Cl2F3N3OS
Molecular Weight496.34 g/mol
Exact Mass495.02
IUPAC Name1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H14Cl2F3N3OS/c23-16-7-6-15(10-17(16)24)30-19(11-18(29-30)20-5-2-8-32-20)21(31)28-12-13-3-1-4-14(9-13)22(25,26)27/h1-11H,12H2,(H,28,31)
InChIKeyITQQLECMJXYWHG-UHFFFAOYSA-N
XLogP6.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7201673
1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4537760
1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 5013344
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 4027590
1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230
3-(4-methoxyphenyl)-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 42660586
1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7218444
N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3413806
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761828
1-(4-chlorophenyl)-N-(3-methylbutyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3468466
3-(2,4-dimethoxyphenyl)-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 3594843
N-(furan-2-ylmethyl)-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762090

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 42662978) is 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is ITQQLECMJXYWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3OS/c23-16-7-6-15(10-17(16)24)30-19(11-18(29-30)20-5-2-8-32-20)21(31)28-12-13-3-1-4-14(9-13)22(25,26)27/h1-11H,12H2,(H,28,31).
What are the key properties of 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 496.34 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 42662978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).