(4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C12H16ClN3O — CID 81226397

IUPAC(4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cnccc2Cl)C1
InChIInChI=1S/C12H16ClN3O/c1-15(2)9-4-6-16(8-9)12(17)10-7-14-5-3-11(10)13/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeySMMRMGSBXVOEEL-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.51
Rot. Bonds2

About (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

(4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 81226397) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID81226397
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cnccc2Cl)C1
InChIInChI=1S/C12H16ClN3O/c1-15(2)9-4-6-16(8-9)12(17)10-7-14-5-3-11(10)13/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeySMMRMGSBXVOEEL-UHFFFAOYSA-N
XLogP1.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-3-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 81233181
(4-chloro-3-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103873753
(2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 110472965
(4-chloro-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 81226182
[3-(dimethylamino)pyrrolidin-1-yl]-[3-(propylamino)-4-pyridinyl]methanone
CID 105070018
(4-chloro-3-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225158
[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 81225735
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
(4-chloro-3-pyridinyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 81232347
(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 113362425
(4-amino-3-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 81241912

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 81226397) is (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2cnccc2Cl)C1.
What is the InChIKey of (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is SMMRMGSBXVOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-15(2)9-4-6-16(8-9)12(17)10-7-14-5-3-11(10)13/h3,5,7,9H,4,6,8H2,1-2H3.
What are the key properties of (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
(4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 253.73 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81226397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).