(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone

C16H18BrN3O — CID 43410970

IUPAC(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H18BrN3O/c1-18-12-13(17)11-15(18)16(21)20-9-7-19(8-10-20)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3
InChIKeySAIBMSFVFQXAMM-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.75
Rot. Bonds2

About (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone

(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 43410970) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID43410970
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H18BrN3O/c1-18-12-13(17)11-15(18)16(21)20-9-7-19(8-10-20)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3
InChIKeySAIBMSFVFQXAMM-UHFFFAOYSA-N
XLogP2.75
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
CID 54916661
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801
(3-anilinopyrrolidin-1-yl)-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 71994895
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
8-azaspiro[4.5]decan-8-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 63161139
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1254100
(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
(4-ethylpiperazin-1-yl)-(1-methyl-4-phenylpyrrol-2-yl)methanone
CID 53014171
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone (CID 43410970) is (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone is Cn1cc(Br)cc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is SAIBMSFVFQXAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-18-12-13(17)11-15(18)16(21)20-9-7-19(8-10-20)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone?
(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 348.24 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 43410970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).