4,5-dimethyl-1,2-dihydropyrazol-3-one

C5H8N2O — CID 3364477

IUPAC4,5-dimethyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C
InChIInChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h1-2H3,(H2,6,7,8)
InChIKeyCMTNHTJUNZPFMW-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.32
Rot. Bonds

About 4,5-dimethyl-1,2-dihydropyrazol-3-one

4,5-dimethyl-1,2-dihydropyrazol-3-one (PubChem CID 3364477) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 4,5-dimethyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-1,2-dihydropyrazol-3-one
PubChem CID3364477
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name4,5-dimethyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C
InChIInChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h1-2H3,(H2,6,7,8)
InChIKeyCMTNHTJUNZPFMW-UHFFFAOYSA-N
XLogP0.32
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4,5-dimethyl-1,2-dihydropyrazol-3-one (CID 3364477) is 4,5-dimethyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-1,2-dihydropyrazol-3-one?
The InChIKey is CMTNHTJUNZPFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h1-2H3,(H2,6,7,8).
What are the key properties of 4,5-dimethyl-1,2-dihydropyrazol-3-one?
4,5-dimethyl-1,2-dihydropyrazol-3-one has a molecular weight of 112.13 g/mol, XLogP of 0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3364477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).