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

C9H16N2O — CID 58125213

IUPAC2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1CC(C)C
InChIInChI=1S/C9H16N2O/c1-6(2)5-8-7(3)10-11(4)9(8)12/h6,10H,5H2,1-4H3
InChIKeyJBMMLXSWNFIJHQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.22
Rot. Bonds2

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

2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 58125213) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID58125213
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1CC(C)C
InChIInChI=1S/C9H16N2O/c1-6(2)5-8-7(3)10-11(4)9(8)12/h6,10H,5H2,1-4H3
InChIKeyJBMMLXSWNFIJHQ-UHFFFAOYSA-N
XLogP1.22
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one (CID 58125213) is 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1CC(C)C.
What is the InChIKey of 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is JBMMLXSWNFIJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-6(2)5-8-7(3)10-11(4)9(8)12/h6,10H,5H2,1-4H3.
What are the key properties of 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one?
2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 58125213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).