(3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone

C12H16ClN3O — CID 104672468

IUPAC(3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
SMILESCCc1nnc(C)cc1C(=O)N1CCC(Cl)C1
InChIInChI=1S/C12H16ClN3O/c1-3-11-10(6-8(2)14-15-11)12(17)16-5-4-9(13)7-16/h6,9H,3-5,7H2,1-2H3
InChIKeySKASJNSGPSWKJM-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.80
Rot. Bonds2

About (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone

(3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone (PubChem CID 104672468) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name(3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
PubChem CID104672468
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
SMILESCCc1nnc(C)cc1C(=O)N1CCC(Cl)C1
InChIInChI=1S/C12H16ClN3O/c1-3-11-10(6-8(2)14-15-11)12(17)16-5-4-9(13)7-16/h6,9H,3-5,7H2,1-2H3
InChIKeySKASJNSGPSWKJM-UHFFFAOYSA-N
XLogP1.80
TPSA46.09 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 ≤ 51.80
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-chloropiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 113439512
(3-chloro-4-methylpiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 102961338
(3-aminopyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 113439379
(3-chloropyrrolidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 104672469
1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide
CID 104670482
[4-(ethylaminomethyl)piperidin-1-yl]-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104671661
(3-ethyl-6-methylpyridazin-4-yl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 104625716
4-(3-ethyl-6-methylpyridazine-4-carbonyl)morpholine-2-carboxylic acid
CID 104669564
(3-amino-5-methylpiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104671650
(3-ethyl-6-methylpyridazin-4-yl)-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 104625783
1-(3-ethyl-6-methylpyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 104669654
1-(3-ethyl-6-methylpyridazine-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117046

Frequently Asked Questions

What is the IUPAC name of (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone?
The IUPAC name of (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone (CID 104672468) is (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone.
What is the SMILES notation for (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone?
The canonical SMILES for (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone is CCc1nnc(C)cc1C(=O)N1CCC(Cl)C1.
What is the InChIKey of (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone?
The InChIKey is SKASJNSGPSWKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-3-11-10(6-8(2)14-15-11)12(17)16-5-4-9(13)7-16/h6,9H,3-5,7H2,1-2H3.
What are the key properties of (3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone?
(3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone has a molecular weight of 253.73 g/mol, XLogP of 1.80, 2 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-ethyl-6-methylpyridazin-4-yl)methanone is sourced from PubChem (CID 104672468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).