1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide

C21H21FN4O2S — CID 38488734

IUPAC1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H21FN4O2S/c1-14-17(12-23-26(14)16-10-8-15(22)9-11-16)21(28)25(2)13-20(27)24-18-6-4-5-7-19(18)29-3/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyKMICIDHZKWGEIP-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.75
Rot. Bonds6

About 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide

1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 38488734) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID38488734
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H21FN4O2S/c1-14-17(12-23-26(14)16-10-8-15(22)9-11-16)21(28)25(2)13-20(27)24-18-6-4-5-7-19(18)29-3/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyKMICIDHZKWGEIP-UHFFFAOYSA-N
XLogP3.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 52564643
2,4-difluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 2568683
2-chloro-4-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38765269
5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 38763661
N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38764735
N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]furan-3-carboxamide
CID 38765472
N-(3-amino-2,2-dimethylpropyl)-1-(4-fluorophenyl)-N,5-dimethylpyrazole-4-carboxamide
CID 119653761
4-chloro-2-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38768863
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 38215487
N-[2-(4-fluorophenoxy)ethyl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 34472485
1-(4-fluorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413058
1-(4-chlorophenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-propan-2-ylpyrazole-4-carboxamide
CID 37352003

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide (CID 38488734) is 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide is CSc1ccccc1NC(=O)CN(C)C(=O)c1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is KMICIDHZKWGEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-14-17(12-23-26(14)16-10-8-15(22)9-11-16)21(28)25(2)13-20(27)24-18-6-4-5-7-19(18)29-3/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 38488734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).