(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone

C11H14ClN3O — CID 104672469

IUPAC(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC(Cl)C2)c(C)nn1
InChIInChI=1S/C11H14ClN3O/c1-7-5-10(8(2)14-13-7)11(16)15-4-3-9(12)6-15/h5,9H,3-4,6H2,1-2H3
InChIKeyDDJYMCZHAADUCV-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.55
Rot. Bonds1

About (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone

(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone (PubChem CID 104672469) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
PubChem CID104672469
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC(Cl)C2)c(C)nn1
InChIInChI=1S/C11H14ClN3O/c1-7-5-10(8(2)14-13-7)11(16)15-4-3-9(12)6-15/h5,9H,3-4,6H2,1-2H3
InChIKeyDDJYMCZHAADUCV-UHFFFAOYSA-N
XLogP1.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3,6-dimethylpyridazin-4-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103879517
(3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104672468
(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 102962420
(3,6-dimethylpyridazin-4-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115877445
[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 106838983
(3-chloropiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 113439512
(3,6-dimethylpyridazin-4-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 104671172
(3,6-dimethylpyridazin-4-yl)-[3-(ethylamino)piperidin-1-yl]methanone
CID 104668832
(3-chloro-4-methylpiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 102961338
(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63398431
[2-(1-aminoethyl)morpholin-4-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671724
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104672461

Frequently Asked Questions

What is the IUPAC name of (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone?
The IUPAC name of (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone (CID 104672469) is (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone.
What is the SMILES notation for (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone?
The canonical SMILES for (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2CCC(Cl)C2)c(C)nn1.
What is the InChIKey of (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone?
The InChIKey is DDJYMCZHAADUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-7-5-10(8(2)14-13-7)11(16)15-4-3-9(12)6-15/h5,9H,3-4,6H2,1-2H3.
What are the key properties of (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone?
(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone has a molecular weight of 239.71 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone is sourced from PubChem (CID 104672469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).