(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone

C16H18BrN3O — CID 31689017

IUPAC(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(Br)c[nH]3)CC2)c1
InChIInChI=1S/C16H18BrN3O/c1-12-3-2-4-14(9-12)19-5-7-20(8-6-19)16(21)15-10-13(17)11-18-15/h2-4,9-11,18H,5-8H2,1H3
InChIKeyWECHVDHPFJQWEZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.05
Rot. Bonds2

About (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone

(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 31689017) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID31689017
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(Br)c[nH]3)CC2)c1
InChIInChI=1S/C16H18BrN3O/c1-12-3-2-4-14(9-12)19-5-7-20(8-6-19)16(21)15-10-13(17)11-18-15/h2-4,9-11,18H,5-8H2,1H3
InChIKeyWECHVDHPFJQWEZ-UHFFFAOYSA-N
XLogP3.05
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27164936
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110766171
(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone
CID 61244887
(4-bromo-1H-pyrrol-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 43410882
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715
6-bromo-4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 53367318
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 31689017) is (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cc(Br)c[nH]3)CC2)c1.
What is the InChIKey of (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is WECHVDHPFJQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-12-3-2-4-14(9-12)19-5-7-20(8-6-19)16(21)15-10-13(17)11-18-15/h2-4,9-11,18H,5-8H2,1H3.
What are the key properties of (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 348.24 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31689017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).