2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid

C10H15FN2O2 — CID 130840915

IUPAC2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
SMILESCc1nn(C)c(C)c1C(C)C(F)C(=O)O
InChIInChI=1S/C10H15FN2O2/c1-5(9(11)10(14)15)8-6(2)12-13(4)7(8)3/h5,9H,1-4H3,(H,14,15)
InChIKeyVNQAHCUYJBYEPE-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.56
Rot. Bonds3

About 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid

2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid (PubChem CID 130840915) has the molecular formula C10H15FN2O2 and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
PubChem CID130840915
Molecular FormulaC10H15FN2O2
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Name2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
SMILESCc1nn(C)c(C)c1C(C)C(F)C(=O)O
InChIInChI=1S/C10H15FN2O2/c1-5(9(11)10(14)15)8-6(2)12-13(4)7(8)3/h5,9H,1-4H3,(H,14,15)
InChIKeyVNQAHCUYJBYEPE-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 3157816
3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 1084875
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005992
3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
CID 25323871
2-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 50987849
3-[1-(ethoxymethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-methylpropanoic acid
CID 121553718
Methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 22380986
2-[1,5-Diethyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 91594510
2-[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 168180963

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The IUPAC name of 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid (CID 130840915) is 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid is Cc1nn(C)c(C)c1C(C)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The InChIKey is VNQAHCUYJBYEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O2/c1-5(9(11)10(14)15)8-6(2)12-13(4)7(8)3/h5,9H,1-4H3,(H,14,15).
What are the key properties of 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid has a molecular weight of 214.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 130840915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).