4-(1H-pyrazol-4-yl)but-3-yn-1-ol

C7H8N2O — CID 45079249

IUPAC4-(1H-pyrazol-4-yl)but-3-yn-1-ol
SMILESOCCC#Cc1cn[nH]c1
InChIInChI=1S/C7H8N2O/c10-4-2-1-3-7-5-8-9-6-7/h5-6,10H,2,4H2,(H,8,9)
InChIKeyXLVFLSLDOYRTPC-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.14
Rot. Bonds1

About 4-(1H-pyrazol-4-yl)but-3-yn-1-ol

4-(1H-pyrazol-4-yl)but-3-yn-1-ol (PubChem CID 45079249) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)but-3-yn-1-ol
PubChem CID45079249
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name4-(1H-pyrazol-4-yl)but-3-yn-1-ol
SMILESOCCC#Cc1cn[nH]c1
InChIInChI=1S/C7H8N2O/c10-4-2-1-3-7-5-8-9-6-7/h5-6,10H,2,4H2,(H,8,9)
InChIKeyXLVFLSLDOYRTPC-UHFFFAOYSA-N
XLogP0.14
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.14
H-Bond Donors ≤ 52
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-(1H-pyrazol-4-yl)but-3-yn-1-ol?
The IUPAC name of 4-(1H-pyrazol-4-yl)but-3-yn-1-ol (CID 45079249) is 4-(1H-pyrazol-4-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(1H-pyrazol-4-yl)but-3-yn-1-ol is OCCC#Cc1cn[nH]c1.
What is the InChIKey of 4-(1H-pyrazol-4-yl)but-3-yn-1-ol?
The InChIKey is XLVFLSLDOYRTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c10-4-2-1-3-7-5-8-9-6-7/h5-6,10H,2,4H2,(H,8,9).
What are the key properties of 4-(1H-pyrazol-4-yl)but-3-yn-1-ol?
4-(1H-pyrazol-4-yl)but-3-yn-1-ol has a molecular weight of 136.15 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)but-3-yn-1-ol is sourced from PubChem (CID 45079249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).