3-(1-methylpyrazol-4-yl)prop-2-ynoic acid

C7H6N2O2 — CID 63638901

IUPAC3-(1-methylpyrazol-4-yl)prop-2-ynoic acid
SMILESCn1cc(C#CC(=O)O)cn1
InChIInChI=1S/C7H6N2O2/c1-9-5-6(4-8-9)2-3-7(10)11/h4-5H,1H3,(H,10,11)
InChIKeyYKMRCTUJGWNAMI-UHFFFAOYSA-N
MW150.14 g/mol
LogP-0.14
Rot. Bonds

About 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid

3-(1-methylpyrazol-4-yl)prop-2-ynoic acid (PubChem CID 63638901) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)prop-2-ynoic acid
PubChem CID63638901
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name3-(1-methylpyrazol-4-yl)prop-2-ynoic acid
SMILESCn1cc(C#CC(=O)O)cn1
InChIInChI=1S/C7H6N2O2/c1-9-5-6(4-8-9)2-3-7(10)11/h4-5H,1H3,(H,10,11)
InChIKeyYKMRCTUJGWNAMI-UHFFFAOYSA-N
XLogP-0.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.14
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-methylpyrazol-4-yl)prop-2-ynoic acid?
The IUPAC name of 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid (CID 63638901) is 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid is Cn1cc(C#CC(=O)O)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid?
The InChIKey is YKMRCTUJGWNAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-9-5-6(4-8-9)2-3-7(10)11/h4-5H,1H3,(H,10,11).
What are the key properties of 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid?
3-(1-methylpyrazol-4-yl)prop-2-ynoic acid has a molecular weight of 150.14 g/mol, XLogP of -0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)prop-2-ynoic acid is sourced from PubChem (CID 63638901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).