[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

C19H20BrN5OS — CID 71700586

IUPAC[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)s2)[nH]n1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C19H20BrN5OS/c20-18-5-4-17(27-18)15-13-16(23-22-15)19(26)25-11-9-24(10-12-25)8-6-14-3-1-2-7-21-14/h1-5,7,13H,6,8-12H2,(H,22,23)
InChIKeyLLYYWDIBYRIPDT-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.30
Rot. Bonds5

About [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (PubChem CID 71700586) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
PubChem CID71700586
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)s2)[nH]n1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C19H20BrN5OS/c20-18-5-4-17(27-18)15-13-16(23-22-15)19(26)25-11-9-24(10-12-25)8-6-14-3-1-2-7-21-14/h1-5,7,13H,6,8-12H2,(H,22,23)
InChIKeyLLYYWDIBYRIPDT-UHFFFAOYSA-N
XLogP3.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-phenyl-1,2-oxazol-3-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 35574203
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CID 71702362
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
CID 70777109
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 52985233
[4-(3-phenylpropyl)piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 59382003
(4-propoxyphenyl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 17013548
1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 25348298
1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3853391
2-(2,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 19119293
6,7-dimethyl-2-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]chromen-4-one
CID 39835663
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (CID 71700586) is [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccc(Br)s2)[nH]n1)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The InChIKey is LLYYWDIBYRIPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c20-18-5-4-17(27-18)15-13-16(23-22-15)19(26)25-11-9-24(10-12-25)8-6-14-3-1-2-7-21-14/h1-5,7,13H,6,8-12H2,(H,22,23).
What are the key properties of [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
[5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone has a molecular weight of 446.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromothiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71700586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).