1,2,5-trimethylpyrazol-3-one;hydrate

C6H12N2O2 — CID 12743652

IUPAC1,2,5-trimethylpyrazol-3-one;hydrate
SMILESCc1cc(=O)n(C)n1C.O
InChIInChI=1S/C6H10N2O.H2O/c1-5-4-6(9)8(3)7(5)2;/h4H,1-3H3;1H2
InChIKeyRBIMMNXWZBYIOB-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.79
Rot. Bonds

About 1,2,5-trimethylpyrazol-3-one;hydrate

1,2,5-trimethylpyrazol-3-one;hydrate (PubChem CID 12743652) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1,2,5-trimethylpyrazol-3-one;hydrate.

Molecular Properties

Compound Name1,2,5-trimethylpyrazol-3-one;hydrate
PubChem CID12743652
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name1,2,5-trimethylpyrazol-3-one;hydrate
SMILESCc1cc(=O)n(C)n1C.O
InChIInChI=1S/C6H10N2O.H2O/c1-5-4-6(9)8(3)7(5)2;/h4H,1-3H3;1H2
InChIKeyRBIMMNXWZBYIOB-UHFFFAOYSA-N
XLogP-0.79
TPSA58.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethylpyrazol-3-one;hydrate?
The IUPAC name of 1,2,5-trimethylpyrazol-3-one;hydrate (CID 12743652) is 1,2,5-trimethylpyrazol-3-one;hydrate.
What is the SMILES notation for 1,2,5-trimethylpyrazol-3-one;hydrate?
The canonical SMILES for 1,2,5-trimethylpyrazol-3-one;hydrate is Cc1cc(=O)n(C)n1C.O.
What is the InChIKey of 1,2,5-trimethylpyrazol-3-one;hydrate?
The InChIKey is RBIMMNXWZBYIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.H2O/c1-5-4-6(9)8(3)7(5)2;/h4H,1-3H3;1H2.
What are the key properties of 1,2,5-trimethylpyrazol-3-one;hydrate?
1,2,5-trimethylpyrazol-3-one;hydrate has a molecular weight of 144.17 g/mol, XLogP of -0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethylpyrazol-3-one;hydrate is sourced from PubChem (CID 12743652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).