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

C8H12N2O2 — CID 91232161

IUPAC5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one
SMILESCC(=O)CCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H12N2O2/c1-5(11)3-4-7-6(2)9-10-8(7)12/h3-4H2,1-2H3,(H2,9,10,12)
InChIKeyHTFCTKFLAKZKDR-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.53
Rot. Bonds3

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

5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one (PubChem CID 91232161) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one
PubChem CID91232161
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one
SMILESCC(=O)CCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H12N2O2/c1-5(11)3-4-7-6(2)9-10-8(7)12/h3-4H2,1-2H3,(H2,9,10,12)
InChIKeyHTFCTKFLAKZKDR-UHFFFAOYSA-N
XLogP0.53
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one (CID 91232161) is 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one is CC(=O)CCc1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one?
The InChIKey is HTFCTKFLAKZKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(11)3-4-7-6(2)9-10-8(7)12/h3-4H2,1-2H3,(H2,9,10,12).
What are the key properties of 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one?
5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one has a molecular weight of 168.20 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-oxobutyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91232161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).