3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

C18H21BrN4O — CID 124760129

IUPAC3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CC[C@@H](n2cc(C3CC3)nn2)C1
InChIInChI=1S/C18H21BrN4O/c19-16-4-2-1-3-13(16)7-8-18(24)22-10-9-15(11-22)23-12-17(20-21-23)14-5-6-14/h1-4,12,14-15H,5-11H2/t15-/m1/s1
InChIKeyJJCHKVKUUAOYBU-OAHLLOKOSA-N
MW389.30 g/mol
LogP3.32
Rot. Bonds5

About 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 124760129) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID124760129
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CC[C@@H](n2cc(C3CC3)nn2)C1
InChIInChI=1S/C18H21BrN4O/c19-16-4-2-1-3-13(16)7-8-18(24)22-10-9-15(11-22)23-12-17(20-21-23)14-5-6-14/h1-4,12,14-15H,5-11H2/t15-/m1/s1
InChIKeyJJCHKVKUUAOYBU-OAHLLOKOSA-N
XLogP3.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 121190540
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
CID 124891823
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-phenylpropan-1-one
CID 121189876
2-[2-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121190555
1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-indol-1-ylethanone
CID 124760367
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 124891839
(2-bromophenyl)-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]methanone
CID 121190090
2-cyclopentyl-1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121021120
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 121190624
2-[2-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 124760925
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 121190579

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 124760129) is 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccccc1Br)N1CC[C@@H](n2cc(C3CC3)nn2)C1.
What is the InChIKey of 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is JJCHKVKUUAOYBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21BrN4O/c19-16-4-2-1-3-13(16)7-8-18(24)22-10-9-15(11-22)23-12-17(20-21-23)14-5-6-14/h1-4,12,14-15H,5-11H2/t15-/m1/s1.
What are the key properties of 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 389.30 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124760129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).