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

C12H12BrCl2N3OS — CID 107967806

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H12BrCl2N3OS/c1-17(2)3-4-18-10(8(13)6-16-18)11(19)7-5-9(14)20-12(7)15/h5-6H,3-4H2,1-2H3
InChIKeyDSZHPAUFLFQWBT-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.81
Rot. Bonds5

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

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone (PubChem CID 107967806) has the molecular formula C12H12BrCl2N3OS and a molecular weight of 397.13 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone
PubChem CID107967806
Molecular FormulaC12H12BrCl2N3OS
Molecular Weight397.13 g/mol
Exact Mass394.93
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H12BrCl2N3OS/c1-17(2)3-4-18-10(8(13)6-16-18)11(19)7-5-9(14)20-12(7)15/h5-6H,3-4H2,1-2H3
InChIKeyDSZHPAUFLFQWBT-UHFFFAOYSA-N
XLogP3.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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]-(2,5-dimethylfuran-3-yl)methanone
CID 115804343
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967808
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-ethylphenyl)methanone
CID 115804085
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-chloro-2-pyridinyl)methanone
CID 114641638
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanol
CID 107969895
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669776
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115804165
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102
(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967804

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone (CID 107967806) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone is CN(C)CCn1ncc(Br)c1C(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone?
The InChIKey is DSZHPAUFLFQWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3OS/c1-17(2)3-4-18-10(8(13)6-16-18)11(19)7-5-9(14)20-12(7)15/h5-6H,3-4H2,1-2H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorothiophen-3-yl)methanone has a molecular weight of 397.13 g/mol, XLogP of 3.81, 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-dichlorothiophen-3-yl)methanone is sourced from PubChem (CID 107967806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).