3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

C16H19BrN4O2 — CID 121178580

IUPAC3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(n3nccn3)C2)cc1Br
InChIInChI=1S/C16H19BrN4O2/c1-23-15-4-2-12(10-14(15)17)3-5-16(22)20-9-6-13(11-20)21-18-7-8-19-21/h2,4,7-8,10,13H,3,5-6,9,11H2,1H3
InChIKeyCQDGDPQMOPIFGN-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.46
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121178580) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121178580
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(n3nccn3)C2)cc1Br
InChIInChI=1S/C16H19BrN4O2/c1-23-15-4-2-12(10-14(15)17)3-5-16(22)20-9-6-13(11-20)21-18-7-8-19-21/h2,4,7-8,10,13H,3,5-6,9,11H2,1H3
InChIKeyCQDGDPQMOPIFGN-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-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159819
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178598
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124891232
3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 56532952
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 121178580) is 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC(n3nccn3)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CQDGDPQMOPIFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-23-15-4-2-12(10-14(15)17)3-5-16(22)20-9-6-13(11-20)21-18-7-8-19-21/h2,4,7-8,10,13H,3,5-6,9,11H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(3-bromo-4-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-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121178580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).