ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one

C11H22N2O — CID 144672574

IUPACethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one
SMILESCC.CCN1C=CC(C(=O)C(C)C)N1
InChIInChI=1S/C9H16N2O.C2H6/c1-4-11-6-5-8(10-11)9(12)7(2)3;1-2/h5-8,10H,4H2,1-3H3;1-2H3
InChIKeyRHGBLYKXZWWSEL-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.96
Rot. Bonds3

About ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one

ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one (PubChem CID 144672574) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Nameethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one
PubChem CID144672574
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Nameethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one
SMILESCC.CCN1C=CC(C(=O)C(C)C)N1
InChIInChI=1S/C9H16N2O.C2H6/c1-4-11-6-5-8(10-11)9(12)7(2)3;1-2/h5-8,10H,4H2,1-3H3;1-2H3
InChIKeyRHGBLYKXZWWSEL-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one?
The IUPAC name of ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one (CID 144672574) is ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one.
What is the SMILES notation for ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one?
The canonical SMILES for ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one is CC.CCN1C=CC(C(=O)C(C)C)N1.
What is the InChIKey of ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one?
The InChIKey is RHGBLYKXZWWSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.C2H6/c1-4-11-6-5-8(10-11)9(12)7(2)3;1-2/h5-8,10H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one?
ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one has a molecular weight of 198.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethyl-1,5-dihydropyrazol-5-yl)-2-methylpropan-1-one is sourced from PubChem (CID 144672574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).