4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol

C12H18N2O — CID 63810722

IUPAC4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol
SMILESCCCn1nc(C)c(C#CCCO)c1C
InChIInChI=1S/C12H18N2O/c1-4-8-14-11(3)12(10(2)13-14)7-5-6-9-15/h15H,4,6,8-9H2,1-3H3
InChIKeyRUNHVVPYHLTIKW-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.64
Rot. Bonds3

About 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol

4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol (PubChem CID 63810722) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol
PubChem CID63810722
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol
SMILESCCCn1nc(C)c(C#CCCO)c1C
InChIInChI=1S/C12H18N2O/c1-4-8-14-11(3)12(10(2)13-14)7-5-6-9-15/h15H,4,6,8-9H2,1-3H3
InChIKeyRUNHVVPYHLTIKW-UHFFFAOYSA-N
XLogP1.64
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol?
The IUPAC name of 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol (CID 63810722) is 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol is CCCn1nc(C)c(C#CCCO)c1C.
What is the InChIKey of 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol?
The InChIKey is RUNHVVPYHLTIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-8-14-11(3)12(10(2)13-14)7-5-6-9-15/h15H,4,6,8-9H2,1-3H3.
What are the key properties of 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol?
4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol has a molecular weight of 206.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol is sourced from PubChem (CID 63810722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).