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

C23H18F3N3O2S — CID 4241094

IUPAC1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(-c3cccs3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-31-18-9-7-17(8-10-18)29-20(13-19(28-29)21-6-3-11-32-21)22(30)27-14-15-4-2-5-16(12-15)23(24,25)26/h2-13H,14H2,1H3,(H,27,30)
InChIKeyUWVQLNYRTOVEJE-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.56
Rot. Bonds6

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

1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 4241094) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID4241094
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(-c3cccs3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-31-18-9-7-17(8-10-18)29-20(13-19(28-29)21-6-3-11-32-21)22(30)27-14-15-4-2-5-16(12-15)23(24,25)26/h2-13H,14H2,1H3,(H,27,30)
InChIKeyUWVQLNYRTOVEJE-UHFFFAOYSA-N
XLogP5.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 4241094) is 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is COc1ccc(-n2nc(-c3cccs3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is UWVQLNYRTOVEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-31-18-9-7-17(8-10-18)29-20(13-19(28-29)21-6-3-11-32-21)22(30)27-14-15-4-2-5-16(12-15)23(24,25)26/h2-13H,14H2,1H3,(H,27,30).
What are the key properties of 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 4241094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).