3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid

C16H17F2N3O3 — CID 122111388

IUPAC3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cn(-c2c(F)cccc2F)nc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H17F2N3O3/c1-9-8-21(14-11(17)5-4-6-12(14)18)19-13(9)15(22)20(3)7-10(2)16(23)24/h4-6,8,10H,7H2,1-3H3,(H,23,24)
InChIKeyHRGIGVAQGVOUPY-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.25
Rot. Bonds5

About 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122111388) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID122111388
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cn(-c2c(F)cccc2F)nc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H17F2N3O3/c1-9-8-21(14-11(17)5-4-6-12(14)18)19-13(9)15(22)20(3)7-10(2)16(23)24/h4-6,8,10H,7H2,1-3H3,(H,23,24)
InChIKeyHRGIGVAQGVOUPY-UHFFFAOYSA-N
XLogP2.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-difluorophenyl)-N,4-dimethyl-N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]pyrazole-3-carboxamide
CID 124742536
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
1-(2,6-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63953826
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119227868
3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228216
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
3-[[2-(2-fluorophenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228737
2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
CID 119228036
2-methyl-3-[methyl-(1-methyl-6-oxopyridine-2-carbonyl)amino]propanoic acid
CID 120524378
2-methyl-3-[methyl-(2-methyl-6-phenylpyridine-3-carbonyl)amino]propanoic acid
CID 120524243
1-(2,6-difluorophenyl)-N-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-4-methylpyrazole-3-carboxamide
CID 119044683
3-[(5-fluoropyridine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 104785540

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid (CID 122111388) is 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid is Cc1cn(-c2c(F)cccc2F)nc1C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is HRGIGVAQGVOUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-9-8-21(14-11(17)5-4-6-12(14)18)19-13(9)15(22)20(3)7-10(2)16(23)24/h4-6,8,10H,7H2,1-3H3,(H,23,24).
What are the key properties of 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 337.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-difluorophenyl)-4-methylpyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).