4-prop-2-ynoxy-1H-pyrazole

C6H6N2O — CID 21398067

IUPAC4-prop-2-ynoxy-1H-pyrazole
SMILESC#CCOc1cn[nH]c1
InChIInChI=1S/C6H6N2O/c1-2-3-9-6-4-7-8-5-6/h1,4-5H,3H2,(H,7,8)
InChIKeyCDHPJAGAIPMKGG-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.42
Rot. Bonds2

About 4-prop-2-ynoxy-1H-pyrazole

4-prop-2-ynoxy-1H-pyrazole (PubChem CID 21398067) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 4-prop-2-ynoxy-1H-pyrazole.

Molecular Properties

Compound Name4-prop-2-ynoxy-1H-pyrazole
PubChem CID21398067
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name4-prop-2-ynoxy-1H-pyrazole
SMILESC#CCOc1cn[nH]c1
InChIInChI=1S/C6H6N2O/c1-2-3-9-6-4-7-8-5-6/h1,4-5H,3H2,(H,7,8)
InChIKeyCDHPJAGAIPMKGG-UHFFFAOYSA-N
XLogP0.42
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.42
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 4-prop-2-ynoxy-1H-pyrazole?
The IUPAC name of 4-prop-2-ynoxy-1H-pyrazole (CID 21398067) is 4-prop-2-ynoxy-1H-pyrazole.
What is the SMILES notation for 4-prop-2-ynoxy-1H-pyrazole?
The canonical SMILES for 4-prop-2-ynoxy-1H-pyrazole is C#CCOc1cn[nH]c1.
What is the InChIKey of 4-prop-2-ynoxy-1H-pyrazole?
The InChIKey is CDHPJAGAIPMKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-3-9-6-4-7-8-5-6/h1,4-5H,3H2,(H,7,8).
What are the key properties of 4-prop-2-ynoxy-1H-pyrazole?
4-prop-2-ynoxy-1H-pyrazole has a molecular weight of 122.13 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynoxy-1H-pyrazole is sourced from PubChem (CID 21398067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).