1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone

C13H18N2O2 — CID 178046440

IUPAC1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone
SMILESCc1c(CCO)c(C(=O)C23CC(C2)C3)nn1C
InChIInChI=1S/C13H18N2O2/c1-8-10(3-4-16)11(14-15(8)2)12(17)13-5-9(6-13)7-13/h9,16H,3-7H2,1-2H3
InChIKeyHMZXOWRULNYZSV-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.25
Rot. Bonds4

About 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone

1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone (PubChem CID 178046440) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone
PubChem CID178046440
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone
SMILESCc1c(CCO)c(C(=O)C23CC(C2)C3)nn1C
InChIInChI=1S/C13H18N2O2/c1-8-10(3-4-16)11(14-15(8)2)12(17)13-5-9(6-13)7-13/h9,16H,3-7H2,1-2H3
InChIKeyHMZXOWRULNYZSV-UHFFFAOYSA-N
XLogP1.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.25
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
2-Hydroxy-1-(2,4,5-trimethylpyrazol-3-yl)ethanone
CID 67701295
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
[4-(2-Hydroxyethyl)-1,5-dimethylpyrazol-3-yl]-(1-methylcyclobutyl)methanone
CID 178046566
1-[3-(2-hydroxyethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 178046611
(1,5-Dimethyl-4-prop-1-en-2-ylpyrazol-3-yl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 178168560
Ethane;(3-hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone
CID 178168732
(3-Hydroxycyclobutyl)-(1,4,5-trimethylpyrazol-3-yl)methanone
CID 178168733

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone?
The IUPAC name of 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone (CID 178046440) is 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone.
What is the SMILES notation for 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone?
The canonical SMILES for 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone is Cc1c(CCO)c(C(=O)C23CC(C2)C3)nn1C.
What is the InChIKey of 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone?
The InChIKey is HMZXOWRULNYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-10(3-4-16)11(14-15(8)2)12(17)13-5-9(6-13)7-13/h9,16H,3-7H2,1-2H3.
What are the key properties of 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone?
1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone has a molecular weight of 234.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.1]pentanyl-[4-(2-hydroxyethyl)-1,5-dimethylpyrazol-3-yl]methanone is sourced from PubChem (CID 178046440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).