ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone

C15H28N2O2 — CID 178168732

IUPACethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone
SMILESCC.CC.Cc1c(C(=O)C2CC(O)C2)nn(C)c1C
InChIInChI=1S/C11H16N2O2.2C2H6/c1-6-7(2)13(3)12-10(6)11(15)8-4-9(14)5-8;2*1-2/h8-9,14H,4-5H2,1-3H3;2*1-2H3
InChIKeySPKOPQXQORSUTJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.04
Rot. Bonds2

About ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone

ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone (PubChem CID 178168732) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Nameethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone
PubChem CID178168732
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nameethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone
SMILESCC.CC.Cc1c(C(=O)C2CC(O)C2)nn(C)c1C
InChIInChI=1S/C11H16N2O2.2C2H6/c1-6-7(2)13(3)12-10(6)11(15)8-4-9(14)5-8;2*1-2/h8-9,14H,4-5H2,1-3H3;2*1-2H3
InChIKeySPKOPQXQORSUTJ-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
CID 178046623
3-Fluoro-1-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-one
CID 178046633
1-[5-(2-Hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
CID 22966458
2-Hydroxy-1-(2,4,5-trimethylpyrazol-3-yl)ethanone
CID 67701295
(1,5-Dimethylpyrazol-3-yl)-(oxan-4-yl)methanone
CID 130244369
2-Hydroxy-1-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)ethanone
CID 137437021
1-[4-(2-Hydroxyethyl)-1,5-dimethyl-3-pyrazolyl]-2,2-dimethyl-1-propanone
CID 171065732
1-[4-(2-Hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-2-methoxyethanone
CID 176752245
1-(2,4,5-Trimethylpyrazol-3-yl)butan-1-one
CID 176935351
1-Bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone
CID 178046440
[4-(2-Hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-(1-methylcyclobutyl)methanone
CID 178046566
(1,5-Dimethyl-4-prop-1-en-2-ylpyrazol-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 178168560

Frequently Asked Questions

What is the IUPAC name of ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone?
The IUPAC name of ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone (CID 178168732) is ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone.
What is the SMILES notation for ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone?
The canonical SMILES for ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone is CC.CC.Cc1c(C(=O)C2CC(O)C2)nn(C)c1C.
What is the InChIKey of ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone?
The InChIKey is SPKOPQXQORSUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.2C2H6/c1-6-7(2)13(3)12-10(6)11(15)8-4-9(14)5-8;2*1-2/h8-9,14H,4-5H2,1-3H3;2*1-2H3.
What are the key properties of ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone?
ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone has a molecular weight of 268.40 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 178168732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).