1-but-2-ynylpyrazol-4-ol

C7H8N2O — CID 122240485

IUPAC1-but-2-ynylpyrazol-4-ol
SMILESCC#CCn1cc(O)cn1
InChIInChI=1S/C7H8N2O/c1-2-3-4-9-6-7(10)5-8-9/h5-6,10H,4H2,1H3
InChIKeyUWWAPHQVNKSPAM-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.61
Rot. Bonds1

About 1-but-2-ynylpyrazol-4-ol

1-but-2-ynylpyrazol-4-ol (PubChem CID 122240485) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-but-2-ynylpyrazol-4-ol.

Molecular Properties

Compound Name1-but-2-ynylpyrazol-4-ol
PubChem CID122240485
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-but-2-ynylpyrazol-4-ol
SMILESCC#CCn1cc(O)cn1
InChIInChI=1S/C7H8N2O/c1-2-3-4-9-6-7(10)5-8-9/h5-6,10H,4H2,1H3
InChIKeyUWWAPHQVNKSPAM-UHFFFAOYSA-N
XLogP0.61
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.61
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 1-but-2-ynylpyrazol-4-ol?
The IUPAC name of 1-but-2-ynylpyrazol-4-ol (CID 122240485) is 1-but-2-ynylpyrazol-4-ol.
What is the SMILES notation for 1-but-2-ynylpyrazol-4-ol?
The canonical SMILES for 1-but-2-ynylpyrazol-4-ol is CC#CCn1cc(O)cn1.
What is the InChIKey of 1-but-2-ynylpyrazol-4-ol?
The InChIKey is UWWAPHQVNKSPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-2-3-4-9-6-7(10)5-8-9/h5-6,10H,4H2,1H3.
What are the key properties of 1-but-2-ynylpyrazol-4-ol?
1-but-2-ynylpyrazol-4-ol has a molecular weight of 136.15 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynylpyrazol-4-ol is sourced from PubChem (CID 122240485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).