3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid

C9H10N2O2 — CID 84767566

IUPAC3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid
SMILESC#CCn1cc(CCC(=O)O)cn1
InChIInChI=1S/C9H10N2O2/c1-2-5-11-7-8(6-10-11)3-4-9(12)13/h1,6-7H,3-5H2,(H,12,13)
InChIKeyAXDWQMLLQSVXIY-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.53
Rot. Bonds4

About 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid

3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid (PubChem CID 84767566) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid
PubChem CID84767566
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid
SMILESC#CCn1cc(CCC(=O)O)cn1
InChIInChI=1S/C9H10N2O2/c1-2-5-11-7-8(6-10-11)3-4-9(12)13/h1,6-7H,3-5H2,(H,12,13)
InChIKeyAXDWQMLLQSVXIY-UHFFFAOYSA-N
XLogP0.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid (CID 84767566) is 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid is C#CCn1cc(CCC(=O)O)cn1.
What is the InChIKey of 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid?
The InChIKey is AXDWQMLLQSVXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-5-11-7-8(6-10-11)3-4-9(12)13/h1,6-7H,3-5H2,(H,12,13).
What are the key properties of 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid?
3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid has a molecular weight of 178.19 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-prop-2-ynylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 84767566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).