1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide

C22H22F2N4O2 — CID 29097915

IUPAC1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide
SMILESCC[C@@H](C(=O)Nc1ccc(C)c(F)c1)n1ccc(C(=O)Nc2ccc(C)c(F)c2)n1
InChIInChI=1S/C22H22F2N4O2/c1-4-20(22(30)26-16-8-6-14(3)18(24)12-16)28-10-9-19(27-28)21(29)25-15-7-5-13(2)17(23)11-15/h5-12,20H,4H2,1-3H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyFZFAGNRCFGLRBR-FQEVSTJZSA-N
MW412.44 g/mol
LogP4.62
Rot. Bonds6

About 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide

1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 29097915) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide
PubChem CID29097915
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide
SMILESCC[C@@H](C(=O)Nc1ccc(C)c(F)c1)n1ccc(C(=O)Nc2ccc(C)c(F)c2)n1
InChIInChI=1S/C22H22F2N4O2/c1-4-20(22(30)26-16-8-6-14(3)18(24)12-16)28-10-9-19(27-28)21(29)25-15-7-5-13(2)17(23)11-15/h5-12,20H,4H2,1-3H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyFZFAGNRCFGLRBR-FQEVSTJZSA-N
XLogP4.62
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-chloroanilino)-1-oxobutan-2-yl]-N-(3-chlorophenyl)pyrazole-3-carboxamide
CID 44823973
1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
CID 29097720
N-(3-fluoro-4-methylphenyl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 4865744
N-[4-[2-(4-chloropyrazol-1-yl)butanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19549344
ethyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 843011
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
N-(3-fluoro-4-methylphenyl)-2-methyl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 146078610
1-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)imidazole-4-carboxamide
CID 107495701
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide
CID 4865633
6-(ethylamino)-N-(3-fluoro-4-methylphenyl)pyridazine-3-carboxamide
CID 62166237
N-(3-fluoro-4-methylphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114084
N-(3,4-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 573313

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide (CID 29097915) is 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide is CC[C@@H](C(=O)Nc1ccc(C)c(F)c1)n1ccc(C(=O)Nc2ccc(C)c(F)c2)n1.
What is the InChIKey of 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is FZFAGNRCFGLRBR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-4-20(22(30)26-16-8-6-14(3)18(24)12-16)28-10-9-19(27-28)21(29)25-15-7-5-13(2)17(23)11-15/h5-12,20H,4H2,1-3H3,(H,25,29)(H,26,30)/t20-/m0/s1.
What are the key properties of 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide?
1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxobutan-2-yl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 29097915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).