2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one

C8H12N2O2 — CID 59961911

IUPAC2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one
SMILESCC(=O)Cc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C8H12N2O2/c1-5(11)4-7-6(2)9-10(3)8(7)12/h9H,4H2,1-3H3
InChIKeyBPECAKSQBPRFHX-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.15
Rot. Bonds2

About 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one

2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one (PubChem CID 59961911) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one
PubChem CID59961911
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one
SMILESCC(=O)Cc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C8H12N2O2/c1-5(11)4-7-6(2)9-10(3)8(7)12/h9H,4H2,1-3H3
InChIKeyBPECAKSQBPRFHX-UHFFFAOYSA-N
XLogP0.15
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one (CID 59961911) is 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one is CC(=O)Cc1c(C)[nH]n(C)c1=O.
What is the InChIKey of 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one?
The InChIKey is BPECAKSQBPRFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(11)4-7-6(2)9-10(3)8(7)12/h9H,4H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one?
2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one has a molecular weight of 168.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 59961911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).