5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one

C9H14N2O — CID 42644210

IUPAC5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one
SMILESCC/C=C/Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C9H14N2O/c1-3-4-5-6-8-7(2)10-11-9(8)12/h4-5H,3,6H2,1-2H3,(H2,10,11,12)/b5-4+
InChIKeyMIZPQWSBLWCKEB-SNAWJCMRSA-N
MW166.22 g/mol
LogP1.52
Rot. Bonds3

About 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one (PubChem CID 42644210) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one
PubChem CID42644210
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one
SMILESCC/C=C/Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C9H14N2O/c1-3-4-5-6-8-7(2)10-11-9(8)12/h4-5H,3,6H2,1-2H3,(H2,10,11,12)/b5-4+
InChIKeyMIZPQWSBLWCKEB-SNAWJCMRSA-N
XLogP1.52
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one (CID 42644210) is 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one is CC/C=C/Cc1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one?
The InChIKey is MIZPQWSBLWCKEB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-4-5-6-8-7(2)10-11-9(8)12/h4-5H,3,6H2,1-2H3,(H2,10,11,12)/b5-4+.
What are the key properties of 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(E)-pent-2-enyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 42644210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).