2,5-dimethyl-1H-pyrazol-3-one

C5H8N2O — CID 2766847

IUPAC2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C)[nH]1
InChIInChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3
InChIKeyJXPVQFCUIAKFLT-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.02
Rot. Bonds

About 2,5-dimethyl-1H-pyrazol-3-one

2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 2766847) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-1H-pyrazol-3-one
PubChem CID2766847
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C)[nH]1
InChIInChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3
InChIKeyJXPVQFCUIAKFLT-UHFFFAOYSA-N
XLogP0.02
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-1H-pyrazol-3-one (CID 2766847) is 2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-1H-pyrazol-3-one is Cc1cc(=O)n(C)[nH]1.
What is the InChIKey of 2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is JXPVQFCUIAKFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3.
What are the key properties of 2,5-dimethyl-1H-pyrazol-3-one?
2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 112.13 g/mol, XLogP of 0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 2766847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).