2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen

C5H10N2O — CID 162084757

IUPAC2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen
SMILESCc1cc(=O)n(C)[nH]1.[H][H]
InChIInChI=1S/C5H8N2O.H2/c1-4-3-5(8)7(2)6-4;/h3,6H,1-2H3;1H
InChIKeyZCUUOCIFWORMJJ-UHFFFAOYSA-N
MW114.15 g/mol
LogP0.27
Rot. Bonds

About 2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen

2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen (PubChem CID 162084757) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen.

Molecular Properties

Compound Name2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen
PubChem CID162084757
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen
SMILESCc1cc(=O)n(C)[nH]1.[H][H]
InChIInChI=1S/C5H8N2O.H2/c1-4-3-5(8)7(2)6-4;/h3,6H,1-2H3;1H
InChIKeyZCUUOCIFWORMJJ-UHFFFAOYSA-N
XLogP0.27
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 50.27
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;molecular hydrogen?
The IUPAC name of 2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen (CID 162084757) is 2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen.
What is the SMILES notation for 2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen?
The canonical SMILES for 2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen is Cc1cc(=O)n(C)[nH]1.[H][H].
What is the InChIKey of 2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen?
The InChIKey is ZCUUOCIFWORMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.H2/c1-4-3-5(8)7(2)6-4;/h3,6H,1-2H3;1H.
What are the key properties of 2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen?
2,5-dimethyl-1H-pyrazol-3-one;molecular hydrogen has a molecular weight of 114.15 g/mol, XLogP of 0.27, 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;molecular hydrogen is sourced from PubChem (CID 162084757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).