[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone

C13H20BrN3O2 — CID 114641610

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1(C)CCCO1
InChIInChI=1S/C13H20BrN3O2/c1-13(5-4-8-19-13)12(18)11-10(14)9-15-17(11)7-6-16(2)3/h9H,4-8H2,1-3H3
InChIKeyFMCJGSPJXNJTMZ-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.96
Rot. Bonds5

About [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone (PubChem CID 114641610) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone
PubChem CID114641610
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1(C)CCCO1
InChIInChI=1S/C13H20BrN3O2/c1-13(5-4-8-19-13)12(18)11-10(14)9-15-17(11)7-6-16(2)3/h9H,4-8H2,1-3H3
InChIKeyFMCJGSPJXNJTMZ-UHFFFAOYSA-N
XLogP1.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methylcyclopentyl)methanone
CID 115804119
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
[1-(aminomethyl)cyclohexyl]-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670687
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone
CID 103450851
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
CID 114640708
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640598
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455930
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylpropan-1-one
CID 115804269
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone (CID 114641610) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone is CN(C)CCn1ncc(Br)c1C(=O)C1(C)CCCO1.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone?
The InChIKey is FMCJGSPJXNJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-13(5-4-8-19-13)12(18)11-10(14)9-15-17(11)7-6-16(2)3/h9H,4-8H2,1-3H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone has a molecular weight of 330.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone is sourced from PubChem (CID 114641610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).