[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone

C19H18BrClN4OS — CID 55876260

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C19H18BrClN4OS/c20-18-5-4-17(27-18)13-23-6-8-24(9-7-23)19(26)14-11-22-25(12-14)16-3-1-2-15(21)10-16/h1-5,10-12H,6-9,13H2
InChIKeyOBLQKISDOVSSAU-UHFFFAOYSA-N
MW465.80 g/mol
LogP4.31
Rot. Bonds4

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone (PubChem CID 55876260) has the molecular formula C19H18BrClN4OS and a molecular weight of 465.80 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
PubChem CID55876260
Molecular FormulaC19H18BrClN4OS
Molecular Weight465.80 g/mol
Exact Mass464.01
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C19H18BrClN4OS/c20-18-5-4-17(27-18)13-23-6-8-24(9-7-23)19(26)14-11-22-25(12-14)16-3-1-2-15(21)10-16/h1-5,10-12H,6-9,13H2
InChIKeyOBLQKISDOVSSAU-UHFFFAOYSA-N
XLogP4.31
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.80
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55909709
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 8624033
[1-(3-chlorophenyl)pyrazol-4-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55891170
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-chloro-2-fluorophenyl)methanone
CID 55415388
[1-(3-chlorophenyl)pyrazol-4-yl]-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55883003
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 8624049
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
(1-phenylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226792
[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 94582638
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone
CID 55628706

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone (CID 55876260) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2cccc(Cl)c2)c1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone?
The InChIKey is OBLQKISDOVSSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4OS/c20-18-5-4-17(27-18)13-23-6-8-24(9-7-23)19(26)14-11-22-25(12-14)16-3-1-2-15(21)10-16/h1-5,10-12H,6-9,13H2.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone has a molecular weight of 465.80 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 55876260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).