[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone

C14H18BrN3O2 — CID 115804343

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2c(Br)cnn2CCN(C)C)c(C)o1
InChIInChI=1S/C14H18BrN3O2/c1-9-7-11(10(2)20-9)14(19)13-12(15)8-16-18(13)6-5-17(3)4/h7-8H,5-6H2,1-4H3
InChIKeyMYSUYJNCJLGZRJ-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.65
Rot. Bonds5

About [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 115804343) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID115804343
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2c(Br)cnn2CCN(C)C)c(C)o1
InChIInChI=1S/C14H18BrN3O2/c1-9-7-11(10(2)20-9)14(19)13-12(15)8-16-18(13)6-5-17(3)4/h7-8H,5-6H2,1-4H3
InChIKeyMYSUYJNCJLGZRJ-UHFFFAOYSA-N
XLogP2.65
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 105130468
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone
CID 115804085
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115804288
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115804165
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1H-imidazol-2-yl)methanone
CID 114641669
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 114639608
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105130436
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
CID 114641638
(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669776
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 115804343) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)c2c(Br)cnn2CCN(C)C)c(C)o1.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is MYSUYJNCJLGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-9-7-11(10(2)20-9)14(19)13-12(15)8-16-18(13)6-5-17(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 340.22 g/mol, XLogP of 2.65, 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]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 115804343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).