3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid

C9H12F2N2O3 — CID 112671100

IUPAC3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCCc1nn(C)cc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2N2O3/c1-3-6-5(4-13(2)12-6)7(14)9(10,11)8(15)16/h4,7,14H,3H2,1-2H3,(H,15,16)
InChIKeyAESWKZXWEZSMKM-UHFFFAOYSA-N
MW234.20 g/mol
LogP0.74
Rot. Bonds4

About 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid

3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 112671100) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID112671100
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Name3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCCc1nn(C)cc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2N2O3/c1-3-6-5(4-13(2)12-6)7(14)9(10,11)8(15)16/h4,7,14H,3H2,1-2H3,(H,15,16)
InChIKeyAESWKZXWEZSMKM-UHFFFAOYSA-N
XLogP0.74
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate
CID 144910825
2-[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 168180963
3-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutanoic acid
CID 79583676
Ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 79583861
3-(1,5-Dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 79584138
3-(1,5-Dimethylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79584325
Ethyl 3-(1,5-dimethylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate
CID 79584326
3-(1,5-Dimethylpyrazol-4-yl)-2-fluoropropanoic acid
CID 81358823
3-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 82662066
3-(1,3-Dimethylpyrazol-4-yl)-2-fluoropropanoic acid
CID 83089300
3-(3-Tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
CID 83089381

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (CID 112671100) is 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is CCc1nn(C)cc1C(O)C(F)(F)C(=O)O.
What is the InChIKey of 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is AESWKZXWEZSMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3/c1-3-6-5(4-13(2)12-6)7(14)9(10,11)8(15)16/h4,7,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 234.20 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 112671100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).