1-but-3-yn-2-yl-4-propan-2-ylpyrazole

C10H14N2 — CID 88570782

IUPAC1-but-3-yn-2-yl-4-propan-2-ylpyrazole
SMILESC#CC(C)n1cc(C(C)C)cn1
InChIInChI=1S/C10H14N2/c1-5-9(4)12-7-10(6-11-12)8(2)3/h1,6-9H,2-4H3
InChIKeyHCDHYSRZWPJMDG-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.20
Rot. Bonds2

About 1-but-3-yn-2-yl-4-propan-2-ylpyrazole

1-but-3-yn-2-yl-4-propan-2-ylpyrazole (PubChem CID 88570782) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-but-3-yn-2-yl-4-propan-2-ylpyrazole
PubChem CID88570782
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name1-but-3-yn-2-yl-4-propan-2-ylpyrazole
SMILESC#CC(C)n1cc(C(C)C)cn1
InChIInChI=1S/C10H14N2/c1-5-9(4)12-7-10(6-11-12)8(2)3/h1,6-9H,2-4H3
InChIKeyHCDHYSRZWPJMDG-UHFFFAOYSA-N
XLogP2.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
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 1-but-3-yn-2-yl-4-propan-2-ylpyrazole?
The IUPAC name of 1-but-3-yn-2-yl-4-propan-2-ylpyrazole (CID 88570782) is 1-but-3-yn-2-yl-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-but-3-yn-2-yl-4-propan-2-ylpyrazole?
The canonical SMILES for 1-but-3-yn-2-yl-4-propan-2-ylpyrazole is C#CC(C)n1cc(C(C)C)cn1.
What is the InChIKey of 1-but-3-yn-2-yl-4-propan-2-ylpyrazole?
The InChIKey is HCDHYSRZWPJMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-5-9(4)12-7-10(6-11-12)8(2)3/h1,6-9H,2-4H3.
What are the key properties of 1-but-3-yn-2-yl-4-propan-2-ylpyrazole?
1-but-3-yn-2-yl-4-propan-2-ylpyrazole has a molecular weight of 162.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-4-propan-2-ylpyrazole is sourced from PubChem (CID 88570782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).