1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone

C12H18BrN3O2 — CID 103455930

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C(O)C1CC1
InChIInChI=1S/C12H18BrN3O2/c1-15(2)5-6-16-10(9(13)7-14-16)12(18)11(17)8-3-4-8/h7-8,11,17H,3-6H2,1-2H3
InChIKeyZWRLVDZKMZPAJT-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.16
Rot. Bonds6

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone (PubChem CID 103455930) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
PubChem CID103455930
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C(O)C1CC1
InChIInChI=1S/C12H18BrN3O2/c1-15(2)5-6-16-10(9(13)7-14-16)12(18)11(17)8-3-4-8/h7-8,11,17H,3-6H2,1-2H3
InChIKeyZWRLVDZKMZPAJT-UHFFFAOYSA-N
XLogP1.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylpropan-1-one
CID 115804269
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455751
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]-(4,4-dimethylcyclohexyl)methanone
CID 114640708
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one
CID 114642615
[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]-(oxolan-3-yl)methanone
CID 114640598
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone
CID 114669133
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methylcyclopentyl)methanone
CID 115804119
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
CID 105127935

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone (CID 103455930) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone is CN(C)CCn1ncc(Br)c1C(=O)C(O)C1CC1.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone?
The InChIKey is ZWRLVDZKMZPAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-15(2)5-6-16-10(9(13)7-14-16)12(18)11(17)8-3-4-8/h7-8,11,17H,3-6H2,1-2H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone has a molecular weight of 316.20 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone is sourced from PubChem (CID 103455930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).