5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one

C11H20N2O — CID 66021067

IUPAC5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(CC(C)C)c(=O)c1C(C)C
InChIInChI=1S/C11H20N2O/c1-7(2)6-13-11(14)10(8(3)4)9(5)12-13/h7-8,12H,6H2,1-5H3
InChIKeyPVLVRGLQICZXEJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.26
Rot. Bonds3

About 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one

5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66021067) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66021067
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(CC(C)C)c(=O)c1C(C)C
InChIInChI=1S/C11H20N2O/c1-7(2)6-13-11(14)10(8(3)4)9(5)12-13/h7-8,12H,6H2,1-5H3
InChIKeyPVLVRGLQICZXEJ-UHFFFAOYSA-N
XLogP2.26
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one (CID 66021067) is 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one is Cc1[nH]n(CC(C)C)c(=O)c1C(C)C.
What is the InChIKey of 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is PVLVRGLQICZXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-7(2)6-13-11(14)10(8(3)4)9(5)12-13/h7-8,12H,6H2,1-5H3.
What are the key properties of 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one?
5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylpropyl)-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66021067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).