[1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone

C20H22BrN3OS — CID 3771783

IUPAC[1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCc1nn(-c2ccc(Br)cc2)c2sc(C(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C20H22BrN3OS/c1-12-8-13(2)11-23(10-12)19(25)18-9-17-14(3)22-24(20(17)26-18)16-6-4-15(21)5-7-16/h4-7,9,12-13H,8,10-11H2,1-3H3
InChIKeyGZXCUEZCOXLHOG-UHFFFAOYSA-N
MW432.39 g/mol
LogP5.28
Rot. Bonds2

About [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone

[1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 3771783) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID3771783
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name[1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCc1nn(-c2ccc(Br)cc2)c2sc(C(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C20H22BrN3OS/c1-12-8-13(2)11-23(10-12)19(25)18-9-17-14(3)22-24(20(17)26-18)16-6-4-15(21)5-7-16/h4-7,9,12-13H,8,10-11H2,1-3H3
InChIKeyGZXCUEZCOXLHOG-UHFFFAOYSA-N
XLogP5.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2003930
(2,6-dimethylmorpholin-4-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 4083726
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3-methylpiperazin-1-yl)methanone
CID 119579939
azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577410
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400049
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776
(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 68819817
1-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118960
(2-hydroxyphenyl)-[4-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 60510046
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 2022597
1-(4-bromophenyl)-N-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3882124

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 3771783) is [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone is Cc1nn(-c2ccc(Br)cc2)c2sc(C(=O)N3CC(C)CC(C)C3)cc12.
What is the InChIKey of [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is GZXCUEZCOXLHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-12-8-13(2)11-23(10-12)19(25)18-9-17-14(3)22-24(20(17)26-18)16-6-4-15(21)5-7-16/h4-7,9,12-13H,8,10-11H2,1-3H3.
What are the key properties of [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
[1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 432.39 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 3771783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).