1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C22H19FN4OS — CID 20915462

IUPAC1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C22H19FN4OS/c1-15-20(21(28)24-17-6-5-7-19(14-17)29-2)22(26-12-3-4-13-26)27(25-15)18-10-8-16(23)9-11-18/h3-14H,1-2H3,(H,24,28)
InChIKeyQYHBXIFVZPSXIJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.08
Rot. Bonds5

About 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20915462) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20915462
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C22H19FN4OS/c1-15-20(21(28)24-17-6-5-7-19(14-17)29-2)22(26-12-3-4-13-26)27(25-15)18-10-8-16(23)9-11-18/h3-14H,1-2H3,(H,24,28)
InChIKeyQYHBXIFVZPSXIJ-UHFFFAOYSA-N
XLogP5.08
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892691
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915450
N-(4-fluorophenyl)-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892669
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915528
N-(3,5-dimethylphenyl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915222
1-(4-fluorophenyl)-N-(2-methoxyphenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915543
N-(3,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915121
N-(3-methylsulfanylphenyl)-4-pyrrol-1-ylbenzamide
CID 24536258
N-benzyl-1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915518
1-(4-fluorophenyl)-N-(2-methoxyethyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915461
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915143
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20915462) is 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is CSc1cccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is QYHBXIFVZPSXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-15-20(21(28)24-17-6-5-7-19(14-17)29-2)22(26-12-3-4-13-26)27(25-15)18-10-8-16(23)9-11-18/h3-14H,1-2H3,(H,24,28).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20915462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).