3-(1-but-3-enylpyrazol-4-yl)propanoic acid

C10H14N2O2 — CID 122240958

IUPAC3-(1-but-3-enylpyrazol-4-yl)propanoic acid
SMILESC=CCCn1cc(CCC(=O)O)cn1
InChIInChI=1S/C10H14N2O2/c1-2-3-6-12-8-9(7-11-12)4-5-10(13)14/h2,7-8H,1,3-6H2,(H,13,14)
InChIKeyUTVSITDWJCCQRN-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.48
Rot. Bonds6

About 3-(1-but-3-enylpyrazol-4-yl)propanoic acid

3-(1-but-3-enylpyrazol-4-yl)propanoic acid (PubChem CID 122240958) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(1-but-3-enylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-but-3-enylpyrazol-4-yl)propanoic acid
PubChem CID122240958
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-(1-but-3-enylpyrazol-4-yl)propanoic acid
SMILESC=CCCn1cc(CCC(=O)O)cn1
InChIInChI=1S/C10H14N2O2/c1-2-3-6-12-8-9(7-11-12)4-5-10(13)14/h2,7-8H,1,3-6H2,(H,13,14)
InChIKeyUTVSITDWJCCQRN-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-but-3-enylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-but-3-enylpyrazol-4-yl)propanoic acid (CID 122240958) is 3-(1-but-3-enylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-but-3-enylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-but-3-enylpyrazol-4-yl)propanoic acid is C=CCCn1cc(CCC(=O)O)cn1.
What is the InChIKey of 3-(1-but-3-enylpyrazol-4-yl)propanoic acid?
The InChIKey is UTVSITDWJCCQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-3-6-12-8-9(7-11-12)4-5-10(13)14/h2,7-8H,1,3-6H2,(H,13,14).
What are the key properties of 3-(1-but-3-enylpyrazol-4-yl)propanoic acid?
3-(1-but-3-enylpyrazol-4-yl)propanoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-3-enylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 122240958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).