3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid

C7H8ClFN2O2 — CID 164664711

IUPAC3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1cc(Cl)c(F)n1)C(=O)O
InChIInChI=1S/C7H8ClFN2O2/c1-4(7(12)13)2-11-3-5(8)6(9)10-11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyMSHFXDJRUWYOCJ-UHFFFAOYSA-N
MW206.60 g/mol
LogP1.40
Rot. Bonds3

About 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid

3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 164664711) has the molecular formula C7H8ClFN2O2 and a molecular weight of 206.60 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid
PubChem CID164664711
Molecular FormulaC7H8ClFN2O2
Molecular Weight206.60 g/mol
Exact Mass206.03
IUPAC Name3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1cc(Cl)c(F)n1)C(=O)O
InChIInChI=1S/C7H8ClFN2O2/c1-4(7(12)13)2-11-3-5(8)6(9)10-11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyMSHFXDJRUWYOCJ-UHFFFAOYSA-N
XLogP1.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.60
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid (CID 164664711) is 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid is CC(Cn1cc(Cl)c(F)n1)C(=O)O.
What is the InChIKey of 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is MSHFXDJRUWYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFN2O2/c1-4(7(12)13)2-11-3-5(8)6(9)10-11/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid?
3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 206.60 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoropyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 164664711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).