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

C16H20BrN3O — CID 115804085

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C16H20BrN3O/c1-4-12-7-5-6-8-13(12)16(21)15-14(17)11-18-20(15)10-9-19(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyCJOUKGQFVVLXBY-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.00
Rot. Bonds6

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

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone (PubChem CID 115804085) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone
PubChem CID115804085
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone
SMILESCCc1ccccc1C(=O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C16H20BrN3O/c1-4-12-7-5-6-8-13(12)16(21)15-14(17)11-18-20(15)10-9-19(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyCJOUKGQFVVLXBY-UHFFFAOYSA-N
XLogP3.00
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115804165
[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]-(1,5-dimethylpyrazol-4-yl)methanone
CID 105130468
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 115804343
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
CID 114641638
(4-bromo-1-propylpyrazol-5-yl)-(2-chlorophenyl)methanone
CID 114639691
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 114639608
(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802753
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107967806
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102
2-(2-bromophenyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethanone
CID 114639901

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone (CID 115804085) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone is CCc1ccccc1C(=O)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone?
The InChIKey is CJOUKGQFVVLXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-4-12-7-5-6-8-13(12)16(21)15-14(17)11-18-20(15)10-9-19(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone has a molecular weight of 350.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone is sourced from PubChem (CID 115804085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).