4-butyl-3-methyl-1,4-dihydropyrazol-5-one

C8H14N2O — CID 2725679

IUPAC4-butyl-3-methyl-1,4-dihydropyrazol-5-one
SMILESCCCCC1C(=O)NN=C1C
InChIInChI=1S/C8H14N2O/c1-3-4-5-7-6(2)9-10-8(7)11/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyVFXBMURAZYOMDR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.30
Rot. Bonds3

About 4-butyl-3-methyl-1,4-dihydropyrazol-5-one

4-butyl-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 2725679) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-butyl-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-butyl-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID2725679
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name4-butyl-3-methyl-1,4-dihydropyrazol-5-one
SMILESCCCCC1C(=O)NN=C1C
InChIInChI=1S/C8H14N2O/c1-3-4-5-7-6(2)9-10-8(7)11/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyVFXBMURAZYOMDR-UHFFFAOYSA-N
XLogP1.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-butyl-3-methyl-1,4-dihydropyrazol-5-one (CID 2725679) is 4-butyl-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-butyl-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-butyl-3-methyl-1,4-dihydropyrazol-5-one is CCCCC1C(=O)NN=C1C.
What is the InChIKey of 4-butyl-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is VFXBMURAZYOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-3-4-5-7-6(2)9-10-8(7)11/h7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 4-butyl-3-methyl-1,4-dihydropyrazol-5-one?
4-butyl-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 154.21 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 2725679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).