2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one

C8H12N2O — CID 57358897

IUPAC2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one
SMILESC=CCc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C8H12N2O/c1-4-5-7-6(2)9-10(3)8(7)11/h4,9H,1,5H2,2-3H3
InChIKeyGMTLSNYTOPGZKI-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.75
Rot. Bonds2

About 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one

2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one (PubChem CID 57358897) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one
PubChem CID57358897
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one
SMILESC=CCc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C8H12N2O/c1-4-5-7-6(2)9-10(3)8(7)11/h4,9H,1,5H2,2-3H3
InChIKeyGMTLSNYTOPGZKI-UHFFFAOYSA-N
XLogP0.75
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one (CID 57358897) is 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one is C=CCc1c(C)[nH]n(C)c1=O.
What is the InChIKey of 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one?
The InChIKey is GMTLSNYTOPGZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-4-5-7-6(2)9-10(3)8(7)11/h4,9H,1,5H2,2-3H3.
What are the key properties of 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one?
2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one has a molecular weight of 152.20 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-prop-2-enyl-1H-pyrazol-3-one is sourced from PubChem (CID 57358897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).