2-prop-2-ynyl-1H-pyrazol-3-one

C6H6N2O — CID 121214198

IUPAC2-prop-2-ynyl-1H-pyrazol-3-one
SMILESC#CCn1[nH]ccc1=O
InChIInChI=1S/C6H6N2O/c1-2-5-8-6(9)3-4-7-8/h1,3-4,7H,5H2
InChIKeyOMDCTLLOQIDMHE-UHFFFAOYSA-N
MW122.13 g/mol
LogP-0.19
Rot. Bonds1

About 2-prop-2-ynyl-1H-pyrazol-3-one

2-prop-2-ynyl-1H-pyrazol-3-one (PubChem CID 121214198) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 2-prop-2-ynyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-prop-2-ynyl-1H-pyrazol-3-one
PubChem CID121214198
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name2-prop-2-ynyl-1H-pyrazol-3-one
SMILESC#CCn1[nH]ccc1=O
InChIInChI=1S/C6H6N2O/c1-2-5-8-6(9)3-4-7-8/h1,3-4,7H,5H2
InChIKeyOMDCTLLOQIDMHE-UHFFFAOYSA-N
XLogP-0.19
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-prop-2-ynyl-1H-pyrazol-3-one?
The IUPAC name of 2-prop-2-ynyl-1H-pyrazol-3-one (CID 121214198) is 2-prop-2-ynyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-prop-2-ynyl-1H-pyrazol-3-one?
The canonical SMILES for 2-prop-2-ynyl-1H-pyrazol-3-one is C#CCn1[nH]ccc1=O.
What is the InChIKey of 2-prop-2-ynyl-1H-pyrazol-3-one?
The InChIKey is OMDCTLLOQIDMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-5-8-6(9)3-4-7-8/h1,3-4,7H,5H2.
What are the key properties of 2-prop-2-ynyl-1H-pyrazol-3-one?
2-prop-2-ynyl-1H-pyrazol-3-one has a molecular weight of 122.13 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-1H-pyrazol-3-one is sourced from PubChem (CID 121214198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).