3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one

C9H12N4O2 — CID 4575935

IUPAC3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1CC1C(=O)NN=C1C
InChIInChI=1S/C9H12N4O2/c1-4-6(8(14)12-10-4)3-7-5(2)11-13-9(7)15/h6-7H,3H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyQMRQUTQGAUCBCM-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.38
Rot. Bonds2

About 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one

3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one (PubChem CID 4575935) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one
PubChem CID4575935
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1CC1C(=O)NN=C1C
InChIInChI=1S/C9H12N4O2/c1-4-6(8(14)12-10-4)3-7-5(2)11-13-9(7)15/h6-7H,3H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyQMRQUTQGAUCBCM-UHFFFAOYSA-N
XLogP-0.38
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one (CID 4575935) is 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1CC1C(=O)NN=C1C.
What is the InChIKey of 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is QMRQUTQGAUCBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-4-6(8(14)12-10-4)3-7-5(2)11-13-9(7)15/h6-7H,3H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one?
3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 208.22 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 4575935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).