3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

C16H19BrN4O2 — CID 121178581

IUPAC3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C16H19BrN4O2/c1-23-15-4-3-13(17)10-12(15)2-5-16(22)20-9-6-14(11-20)21-18-7-8-19-21/h3-4,7-8,10,14H,2,5-6,9,11H2,1H3
InChIKeyDBOHXQLDEIXVGJ-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.46
Rot. Bonds5

About 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121178581) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121178581
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C16H19BrN4O2/c1-23-15-4-3-13(17)10-12(15)2-5-16(22)20-9-6-14(11-20)21-18-7-8-19-21/h3-4,7-8,10,14H,2,5-6,9,11H2,1H3
InChIKeyDBOHXQLDEIXVGJ-UHFFFAOYSA-N
XLogP2.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125151330
4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239770
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
3-(2-methoxynaphthalen-1-yl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121164888
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone
CID 124611576
3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178598
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124891232
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892538

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 121178581) is 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is COc1ccc(Br)cc1CCC(=O)N1CCC(n2nccn2)C1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is DBOHXQLDEIXVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-23-15-4-3-13(17)10-12(15)2-5-16(22)20-9-6-14(11-20)21-18-7-8-19-21/h3-4,7-8,10,14H,2,5-6,9,11H2,1H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 379.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121178581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).