1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

C24H22FN5O2S — CID 52564643

IUPAC1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C24H22FN5O2S/c1-28(16-22(31)27-20-7-3-4-8-21(20)33-2)24(32)19-15-26-30(18-11-9-17(25)10-12-18)23(19)29-13-5-6-14-29/h3-15H,16H2,1-2H3,(H,27,31)
InChIKeyZZVPKTSJNVFJDR-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.23
Rot. Bonds7

About 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 52564643) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID52564643
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C24H22FN5O2S/c1-28(16-22(31)27-20-7-3-4-8-21(20)33-2)24(32)19-15-26-30(18-11-9-17(25)10-12-18)23(19)29-13-5-6-14-29/h3-15H,16H2,1-2H3,(H,27,31)
InChIKeyZZVPKTSJNVFJDR-UHFFFAOYSA-N
XLogP4.23
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 38488734
1-(4-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55993003
2,4-difluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 2568683
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915281
2-chloro-4-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38765269
1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46597693
N-benzyl-N-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 6623611
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46551543
N-butyl-N-ethyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 30387025
1-(4-fluorophenyl)-N-methyl-N-[(4-methylmorpholin-2-yl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 166249127
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
N-[(2S)-butan-2-yl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 26745598

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 52564643) is 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is CSc1ccccc1NC(=O)CN(C)C(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is ZZVPKTSJNVFJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-28(16-22(31)27-20-7-3-4-8-21(20)33-2)24(32)19-15-26-30(18-11-9-17(25)10-12-18)23(19)29-13-5-6-14-29/h3-15H,16H2,1-2H3,(H,27,31).
What are the key properties of 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 52564643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).