1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one

C9H10N2O — CID 145062859

IUPAC1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C9H10N2O/c1-4-9(12)8-5-6-11(10-8)7(2)3/h1,5-7H,2-3H3
InChIKeyTTYMYPDJRTYIEN-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.28
Rot. Bonds2

About 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one

1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one (PubChem CID 145062859) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one
PubChem CID145062859
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccn(C(C)C)n1
InChIInChI=1S/C9H10N2O/c1-4-9(12)8-5-6-11(10-8)7(2)3/h1,5-7H,2-3H3
InChIKeyTTYMYPDJRTYIEN-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one?
The IUPAC name of 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one (CID 145062859) is 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one is C#CC(=O)c1ccn(C(C)C)n1.
What is the InChIKey of 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one?
The InChIKey is TTYMYPDJRTYIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-4-9(12)8-5-6-11(10-8)7(2)3/h1,5-7H,2-3H3.
What are the key properties of 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one?
1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one has a molecular weight of 162.19 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one is sourced from PubChem (CID 145062859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).