3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid

C9H13FN2O2 — CID 83819225

IUPAC3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid
SMILESCc1nn(C)cc1C(C)(F)CC(=O)O
InChIInChI=1S/C9H13FN2O2/c1-6-7(5-12(3)11-6)9(2,10)4-8(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyAUZWUVVYXMSEIZ-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.39
Rot. Bonds3

About 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid

3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid (PubChem CID 83819225) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid
PubChem CID83819225
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid
SMILESCc1nn(C)cc1C(C)(F)CC(=O)O
InChIInChI=1S/C9H13FN2O2/c1-6-7(5-12(3)11-6)9(2,10)4-8(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyAUZWUVVYXMSEIZ-UHFFFAOYSA-N
XLogP1.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid (CID 83819225) is 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid is Cc1nn(C)cc1C(C)(F)CC(=O)O.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid?
The InChIKey is AUZWUVVYXMSEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-6-7(5-12(3)11-6)9(2,10)4-8(13)14/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid?
3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid has a molecular weight of 200.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-3-fluorobutanoic acid is sourced from PubChem (CID 83819225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).