(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone

C13H20BrN3O — CID 61244887

IUPAC(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-6-4-16(5-7-17)12(18)11-8-10(14)9-15-11/h8-9,15H,4-7H2,1-3H3
InChIKeyGHYSNDSZSQXEDC-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.33
Rot. Bonds1

About (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone

(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone (PubChem CID 61244887) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone
PubChem CID61244887
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-6-4-16(5-7-17)12(18)11-8-10(14)9-15-11/h8-9,15H,4-7H2,1-3H3
InChIKeyGHYSNDSZSQXEDC-UHFFFAOYSA-N
XLogP2.33
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-1H-pyrrol-2-yl)-(4-ethylpiperazin-1-yl)methanone
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[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115147
4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 55493260
(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 31689017
(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250702
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 65309336
(4-bromo-1H-pyrrol-2-yl)-(3-ethyl-3-methylazetidin-1-yl)methanone
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(4-bromo-1H-pyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60667451
(4-bromo-1H-pyrrol-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 95376910
(4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 115634507
(4-bromo-1H-pyrrol-2-yl)-(3-methylmorpholin-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone (CID 61244887) is (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone is CC(C)(C)N1CCN(C(=O)c2cc(Br)c[nH]2)CC1.
What is the InChIKey of (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone?
The InChIKey is GHYSNDSZSQXEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-13(2,3)17-6-4-16(5-7-17)12(18)11-8-10(14)9-15-11/h8-9,15H,4-7H2,1-3H3.
What are the key properties of (4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone?
(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone has a molecular weight of 314.23 g/mol, XLogP of 2.33, 1 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-tert-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 61244887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).