[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone

C16H21N5O — CID 174915076

IUPAC[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone
SMILESCN(C)C[C@H]1CCN(C(=O)c2ccc(-n3ccnn3)cc2)C1
InChIInChI=1S/C16H21N5O/c1-19(2)11-13-7-9-20(12-13)16(22)14-3-5-15(6-4-14)21-10-8-17-18-21/h3-6,8,10,13H,7,9,11-12H2,1-2H3/t13-/m1/s1
InChIKeyVUTBAOFIEVZAGR-CYBMUJFWSA-N
MW299.38 g/mol
LogP1.29
Rot. Bonds4

About [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone

[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone (PubChem CID 174915076) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone
PubChem CID174915076
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone
SMILESCN(C)C[C@H]1CCN(C(=O)c2ccc(-n3ccnn3)cc2)C1
InChIInChI=1S/C16H21N5O/c1-19(2)11-13-7-9-20(12-13)16(22)14-3-5-15(6-4-14)21-10-8-17-18-21/h3-6,8,10,13H,7,9,11-12H2,1-2H3/t13-/m1/s1
InChIKeyVUTBAOFIEVZAGR-CYBMUJFWSA-N
XLogP1.29
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone
CID 174914265
4-[(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 97317013
(2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone
CID 166188216
[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[4-(triazol-1-yl)phenyl]methanone
CID 128978746
[4-(4-methylphenyl)phenyl]-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877322
pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
(4-hydroxy-3-methylpiperidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone
CID 114680189
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
CID 166191683
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299
[4-(dimethylamino)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261919
[3-(methylaminomethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119397457

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone (CID 174915076) is [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone is CN(C)C[C@H]1CCN(C(=O)c2ccc(-n3ccnn3)cc2)C1.
What is the InChIKey of [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone?
The InChIKey is VUTBAOFIEVZAGR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N5O/c1-19(2)11-13-7-9-20(12-13)16(22)14-3-5-15(6-4-14)21-10-8-17-18-21/h3-6,8,10,13H,7,9,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone?
[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone has a molecular weight of 299.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 174915076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).