2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one

C15H28N2O — CID 20872021

IUPAC2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C15H28N2O/c1-8-9-10-17-13(18)11(14(2,3)4)12(16-17)15(5,6)7/h16H,8-10H2,1-7H3
InChIKeyIYOZVNVZDKYXME-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.57
Rot. Bonds3

About 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one

2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one (PubChem CID 20872021) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one
PubChem CID20872021
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C15H28N2O/c1-8-9-10-17-13(18)11(14(2,3)4)12(16-17)15(5,6)7/h16H,8-10H2,1-7H3
InChIKeyIYOZVNVZDKYXME-UHFFFAOYSA-N
XLogP3.57
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one?
The IUPAC name of 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one (CID 20872021) is 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one?
The canonical SMILES for 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one is CCCCn1[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one?
The InChIKey is IYOZVNVZDKYXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-8-9-10-17-13(18)11(14(2,3)4)12(16-17)15(5,6)7/h16H,8-10H2,1-7H3.
What are the key properties of 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one?
2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one has a molecular weight of 252.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one is sourced from PubChem (CID 20872021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).