1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C22H19FN4O3S — CID 39626083

IUPAC1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1
InChIInChI=1S/C22H19FN4O3S/c1-15-9-10-16(31(2,29)30)13-19(15)25-21(28)17-14-24-27(20-8-4-3-7-18(20)23)22(17)26-11-5-6-12-26/h3-14H,1-2H3,(H,25,28)
InChIKeySABHEBUHQDVRSR-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.77
Rot. Bonds5

About 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 39626083) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID39626083
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1ccc(S(C)(=O)=O)cc1NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1
InChIInChI=1S/C22H19FN4O3S/c1-15-9-10-16(31(2,29)30)13-19(15)25-21(28)17-14-24-27(20-8-4-3-7-18(20)23)22(17)26-11-5-6-12-26/h3-14H,1-2H3,(H,25,28)
InChIKeySABHEBUHQDVRSR-UHFFFAOYSA-N
XLogP3.77
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-difluorophenyl)-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 43059423
1-(2-fluorophenyl)-N-(2-iodophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 43059370
1-(2-fluorophenyl)-N-pyridin-4-yl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 39954053
1-(2-fluorophenyl)-N-(2-oxo-3H-1,3-benzoxazol-7-yl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 167973002
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
1-(2-fluorophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 37438178
N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 39638732
methyl 4-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]butanoate
CID 39642778
2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1,3-thiazole-5-carboxamide
CID 78852050
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915281
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 134026070
1-(2-fluorophenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 60573932

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 39626083) is 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1.
What is the InChIKey of 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is SABHEBUHQDVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-15-9-10-16(31(2,29)30)13-19(15)25-21(28)17-14-24-27(20-8-4-3-7-18(20)23)22(17)26-11-5-6-12-26/h3-14H,1-2H3,(H,25,28).
What are the key properties of 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(2-methyl-5-methylsulfonylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 39626083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).