3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid

C8H11FN2O2 — CID 83817534

IUPAC3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid
SMILESCn1cc(C(C)(F)CC(=O)O)cn1
InChIInChI=1S/C8H11FN2O2/c1-8(9,3-7(12)13)6-4-10-11(2)5-6/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyDAHOTYWTDDFYDB-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.08
Rot. Bonds3

About 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid

3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid (PubChem CID 83817534) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid
PubChem CID83817534
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid
SMILESCn1cc(C(C)(F)CC(=O)O)cn1
InChIInChI=1S/C8H11FN2O2/c1-8(9,3-7(12)13)6-4-10-11(2)5-6/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyDAHOTYWTDDFYDB-UHFFFAOYSA-N
XLogP1.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(1R,2R)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxylic acid
CID 51888174
3-(1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 7017681
3-methyl-2-(1-methyl-1H-pyrazol-4-yl)butanoic acid
CID 62395396
2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid dihydrochloride
CID 54592985
2-(1-ethyl-1H-pyrazol-4-yl)-3-methylbutanoic acid
CID 62394873
2-hydroxy-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 65946178
2-(1-methyl-1H-pyrazol-4-yl)cyclopentane-1-carboxylic acid
CID 81008085
3-(1-methyl-1H-pyrazol-4-yl)butanoic acid
CID 81009246
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 97616592
rac-(3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid hydrochloride
CID 122163640
1-methyl-3-(1-methyl-1H-pyrazol-4-yl)piperidine-4-carboxylic acid dihydrochloride
CID 137832751
ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate
CID 135044340

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid?
The IUPAC name of 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid (CID 83817534) is 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid is Cn1cc(C(C)(F)CC(=O)O)cn1.
What is the InChIKey of 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid?
The InChIKey is DAHOTYWTDDFYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-8(9,3-7(12)13)6-4-10-11(2)5-6/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid?
3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid has a molecular weight of 186.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(1-methylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 83817534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).