4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol

C10H14N2O — CID 66098900

IUPAC4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol
SMILESCCn1ncc(C#CCCO)c1C
InChIInChI=1S/C10H14N2O/c1-3-12-9(2)10(8-11-12)6-4-5-7-13/h8,13H,3,5,7H2,1-2H3
InChIKeyWBEKTELWZVCVOI-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.95
Rot. Bonds2

About 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol

4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol (PubChem CID 66098900) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol
PubChem CID66098900
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol
SMILESCCn1ncc(C#CCCO)c1C
InChIInChI=1S/C10H14N2O/c1-3-12-9(2)10(8-11-12)6-4-5-7-13/h8,13H,3,5,7H2,1-2H3
InChIKeyWBEKTELWZVCVOI-UHFFFAOYSA-N
XLogP0.95
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.95
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 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol?
The IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol (CID 66098900) is 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol is CCn1ncc(C#CCCO)c1C.
What is the InChIKey of 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol?
The InChIKey is WBEKTELWZVCVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-12-9(2)10(8-11-12)6-4-5-7-13/h8,13H,3,5,7H2,1-2H3.
What are the key properties of 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol?
4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol has a molecular weight of 178.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol is sourced from PubChem (CID 66098900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).