3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one

C8H12N2O — CID 2730487

IUPAC3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one
SMILESC=C(C)CC1C(=O)NN=C1C
InChIInChI=1S/C8H12N2O/c1-5(2)4-7-6(3)9-10-8(7)11/h7H,1,4H2,2-3H3,(H,10,11)
InChIKeyMDBUISLFEMEFEZ-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.07
Rot. Bonds2

About 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one

3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one (PubChem CID 2730487) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one
PubChem CID2730487
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one
SMILESC=C(C)CC1C(=O)NN=C1C
InChIInChI=1S/C8H12N2O/c1-5(2)4-7-6(3)9-10-8(7)11/h7H,1,4H2,2-3H3,(H,10,11)
InChIKeyMDBUISLFEMEFEZ-UHFFFAOYSA-N
XLogP1.07
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 98106786
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-(2-propenyl)-(9CI)
CID 225373
4-Prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 2730640
4-Allyl-6-methyl-4,5-dihydropyridazin-3(2H)-one
CID 13295914
4-Prop-1-enyl-3-propyl-1,4-dihydropyrazol-5-one
CID 69193772
3,4-Bis(prop-2-enyl)-1,4-dihydropyrazol-5-one
CID 70443652
4-Methyl-3-prop-2-enyl-1,4-dihydropyrazol-5-one
CID 70551908
3-Methyl-4-(3-methylbut-3-enyl)-1,4-dihydropyrazol-5-one
CID 143843614
(5R)-3-methyl-5-prop-2-enyl-4,5-dihydro-1H-pyridazin-6-one
CID 86339215
(5S)-3-methyl-5-prop-2-enyl-4,5-dihydro-1H-pyridazin-6-one
CID 86339216
(4R)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one
CID 98044338
(4S)-3-methyl-4-prop-2-enyl-1,4-dihydropyrazol-5-one
CID 98044339

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one (CID 2730487) is 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one is C=C(C)CC1C(=O)NN=C1C.
What is the InChIKey of 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one?
The InChIKey is MDBUISLFEMEFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-5(2)4-7-6(3)9-10-8(7)11/h7H,1,4H2,2-3H3,(H,10,11).
What are the key properties of 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one?
3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one has a molecular weight of 152.20 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylprop-2-enyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 2730487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).