5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one

C9H12N2O — CID 42644211

IUPAC5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one
SMILESCCC#CCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C9H12N2O/c1-3-4-5-6-8-7(2)10-11-9(8)12/h3,6H2,1-2H3,(H2,10,11,12)
InChIKeyZPQBKLYDAKWERY-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.97
Rot. Bonds1

About 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one

5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one (PubChem CID 42644211) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one
PubChem CID42644211
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one
SMILESCCC#CCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C9H12N2O/c1-3-4-5-6-8-7(2)10-11-9(8)12/h3,6H2,1-2H3,(H2,10,11,12)
InChIKeyZPQBKLYDAKWERY-UHFFFAOYSA-N
XLogP0.97
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one (CID 42644211) is 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one is CCC#CCc1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one?
The InChIKey is ZPQBKLYDAKWERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-4-5-6-8-7(2)10-11-9(8)12/h3,6H2,1-2H3,(H2,10,11,12).
What are the key properties of 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one?
5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one has a molecular weight of 164.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 42644211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).