(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone

C16H24BrN3O — CID 60955212

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C16H24BrN3O/c1-12(2)20-11-14(17)9-15(20)16(21)19-7-5-18(6-8-19)10-13-3-4-13/h9,11-13H,3-8,10H2,1-2H3
InChIKeyTXRAWYMAFWQTLZ-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.00
Rot. Bonds4

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone (PubChem CID 60955212) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
PubChem CID60955212
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C16H24BrN3O/c1-12(2)20-11-14(17)9-15(20)16(21)19-7-5-18(6-8-19)10-13-3-4-13/h9,11-13H,3-8,10H2,1-2H3
InChIKeyTXRAWYMAFWQTLZ-UHFFFAOYSA-N
XLogP3.00
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641438
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119624857
ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 86998647
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxamide
CID 43640533
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697874
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 55061421
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62974750
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418052
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 43641494
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304310
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889680

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone (CID 60955212) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone is CC(C)n1cc(Br)cc1C(=O)N1CCN(CC2CC2)CC1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The InChIKey is TXRAWYMAFWQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-12(2)20-11-14(17)9-15(20)16(21)19-7-5-18(6-8-19)10-13-3-4-13/h9,11-13H,3-8,10H2,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone has a molecular weight of 354.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 60955212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).