3-(4-chloropyrazol-1-yl)propanoic acid

C6H7ClN2O2 — CID 7018451

IUPAC3-(4-chloropyrazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cc(Cl)cn1
InChIInChI=1S/C6H7ClN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11)
InChIKeyJFKQKQVXRVGXGC-UHFFFAOYSA-N
MW174.59 g/mol
LogP1.01
Rot. Bonds3

About 3-(4-chloropyrazol-1-yl)propanoic acid

3-(4-chloropyrazol-1-yl)propanoic acid (PubChem CID 7018451) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)propanoic acid
PubChem CID7018451
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name3-(4-chloropyrazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cc(Cl)cn1
InChIInChI=1S/C6H7ClN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11)
InChIKeyJFKQKQVXRVGXGC-UHFFFAOYSA-N
XLogP1.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-chloropyrazol-1-yl)propanoic acid (CID 7018451) is 3-(4-chloropyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)propanoic acid is O=C(O)CCn1cc(Cl)cn1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)propanoic acid?
The InChIKey is JFKQKQVXRVGXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11).
What are the key properties of 3-(4-chloropyrazol-1-yl)propanoic acid?
3-(4-chloropyrazol-1-yl)propanoic acid has a molecular weight of 174.59 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 7018451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).