2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one

C8H14N2O — CID 66020644

IUPAC2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(C)C
InChIInChI=1S/C8H14N2O/c1-5(2)7-6(3)9-10(4)8(7)11/h5,9H,1-4H3
InChIKeyKISVAFSEXMOBEN-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.15
Rot. Bonds1

About 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one

2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66020644) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66020644
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(C)C
InChIInChI=1S/C8H14N2O/c1-5(2)7-6(3)9-10(4)8(7)11/h5,9H,1-4H3
InChIKeyKISVAFSEXMOBEN-UHFFFAOYSA-N
XLogP1.15
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.15
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-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one (CID 66020644) is 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(C)C.
What is the InChIKey of 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is KISVAFSEXMOBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-5(2)7-6(3)9-10(4)8(7)11/h5,9H,1-4H3.
What are the key properties of 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one?
2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66020644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).