(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone

C17H19BrN4O2 — CID 121190470

IUPAC(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)c1
InChIInChI=1S/C17H19BrN4O2/c1-24-13-4-5-15(18)14(8-13)17(23)21-7-6-12(9-21)22-10-16(19-20-22)11-2-3-11/h4-5,8,10-12H,2-3,6-7,9H2,1H3
InChIKeyZCSTYGGEWFTMDF-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.01
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121190470) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121190470
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)c1
InChIInChI=1S/C17H19BrN4O2/c1-24-13-4-5-15(18)14(8-13)17(23)21-7-6-12(9-21)22-10-16(19-20-22)11-2-3-11/h4-5,8,10-12H,2-3,6-7,9H2,1H3
InChIKeyZCSTYGGEWFTMDF-UHFFFAOYSA-N
XLogP3.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
CID 121189954
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 121190416
3-(4-cyclopropyltriazol-1-yl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 121190717
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
(2-bromophenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
CID 121190090
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2,4-dichlorophenyl)methanone
CID 121190560
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
3-[1-(2-bromo-5-methoxybenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 91814964
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114682915
(5-bromofuran-2-yl)-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 124761305
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 121190470) is (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZCSTYGGEWFTMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-24-13-4-5-15(18)14(8-13)17(23)21-7-6-12(9-21)22-10-16(19-20-22)11-2-3-11/h4-5,8,10-12H,2-3,6-7,9H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 391.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121190470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).