N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide

C22H18FN3OS — CID 4265106

IUPACN-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3cccs3)nn2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C22H18FN3OS/c1-14-5-8-17(12-15(14)2)24-22(27)20-13-19(21-4-3-11-28-21)25-26(20)18-9-6-16(23)7-10-18/h3-13H,1-2H3,(H,24,27)
InChIKeyAXJKZCSATYKRFI-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.61
Rot. Bonds4

About N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide

N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 4265106) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID4265106
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC NameN-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(-c3cccs3)nn2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C22H18FN3OS/c1-14-5-8-17(12-15(14)2)24-22(27)20-13-19(21-4-3-11-28-21)25-26(20)18-9-6-16(23)7-10-18/h3-13H,1-2H3,(H,24,27)
InChIKeyAXJKZCSATYKRFI-UHFFFAOYSA-N
XLogP5.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (CID 4265106) is N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(-c3cccs3)nn2-c2ccc(F)cc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is AXJKZCSATYKRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-14-5-8-17(12-15(14)2)24-22(27)20-13-19(21-4-3-11-28-21)25-26(20)18-9-6-16(23)7-10-18/h3-13H,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 4265106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).