1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one

C13H20N2O2 — CID 178046611

IUPAC1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1nn2c(c1CCO)CCC2
InChIInChI=1S/C13H20N2O2/c1-13(2,3)12(17)11-9(6-8-16)10-5-4-7-15(10)14-11/h16H,4-8H2,1-3H3
InChIKeyNXFMCERMCGHPJK-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.59
Rot. Bonds3

About 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one

1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 178046611) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID178046611
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1nn2c(c1CCO)CCC2
InChIInChI=1S/C13H20N2O2/c1-13(2,3)12(17)11-9(6-8-16)10-5-4-7-15(10)14-11/h16H,4-8H2,1-3H3
InChIKeyNXFMCERMCGHPJK-UHFFFAOYSA-N
XLogP1.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.59
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-ethyl-3-(hydroxymethyl)-5,5-dimethyl-5,6-dihydro-1H-indazol-7(4H)-one
CID 24860966
3-Methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
CID 84108108
3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carbaldehyde
CID 139451407
1-[4-(2-Hydroxyethyl)-1,5-dimethyl-3-pyrazolyl]-2,2-dimethyl-1-propanone
CID 171065732
2-[3-(4-hydroxycycloheptanecarbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetaldehyde
CID 176066784
1-Bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone
CID 178046440
2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde
CID 178046533
[4-(2-Hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-(1-methylcyclobutyl)methanone
CID 178046566
3-Ethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
CID 84110149
3-propyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
CID 84114084

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one (CID 178046611) is 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1nn2c(c1CCO)CCC2.
What is the InChIKey of 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NXFMCERMCGHPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)12(17)11-9(6-8-16)10-5-4-7-15(10)14-11/h16H,4-8H2,1-3H3.
What are the key properties of 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one?
1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 178046611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).