2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

C11H20N2O — CID 66023350

IUPAC2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C)c(C(C)C)c1=O
InChIInChI=1S/C11H20N2O/c1-5-6-7-13-11(14)10(8(2)3)9(4)12-13/h8,12H,5-7H2,1-4H3
InChIKeyNXKCBYIRGMIVBA-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.41
Rot. Bonds4

About 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one

2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66023350) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66023350
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C)c(C(C)C)c1=O
InChIInChI=1S/C11H20N2O/c1-5-6-7-13-11(14)10(8(2)3)9(4)12-13/h8,12H,5-7H2,1-4H3
InChIKeyNXKCBYIRGMIVBA-UHFFFAOYSA-N
XLogP2.41
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one (CID 66023350) is 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is CCCCn1[nH]c(C)c(C(C)C)c1=O.
What is the InChIKey of 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is NXKCBYIRGMIVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-6-7-13-11(14)10(8(2)3)9(4)12-13/h8,12H,5-7H2,1-4H3.
What are the key properties of 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one?
2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methyl-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66023350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).