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

C22H20N4OS — CID 20892691

IUPAC3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)c1
InChIInChI=1S/C22H20N4OS/c1-16-20(21(27)23-17-9-8-12-19(15-17)28-2)22(25-13-6-7-14-25)26(24-16)18-10-4-3-5-11-18/h3-15H,1-2H3,(H,23,27)
InChIKeyRPZDLXDHNNJIMW-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.95
Rot. Bonds5

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

3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20892691) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20892691
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)c1
InChIInChI=1S/C22H20N4OS/c1-16-20(21(27)23-17-9-8-12-19(15-17)28-2)22(25-13-6-7-14-25)26(24-16)18-10-4-3-5-11-18/h3-15H,1-2H3,(H,23,27)
InChIKeyRPZDLXDHNNJIMW-UHFFFAOYSA-N
XLogP4.95
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915462
N-(4-fluorophenyl)-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892669
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915450
N-(3,5-dimethylphenyl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915222
N-(3-methylsulfanylphenyl)-4-pyrrol-1-ylbenzamide
CID 24536258
N-benzyl-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892655
5-chloro-3-methyl-N-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 3132709
N-(3,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915121
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915143
N-[3-(2,2-dimethylpropanoylamino)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 55532044
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
3-methyl-N-[(4-methylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20892691) is 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is CSc1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)c1.
What is the InChIKey of 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is RPZDLXDHNNJIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-16-20(21(27)23-17-9-8-12-19(15-17)28-2)22(25-13-6-7-14-25)26(24-16)18-10-4-3-5-11-18/h3-15H,1-2H3,(H,23,27).
What are the key properties of 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20892691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).