(3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H17N3O2 — CID 104671185

IUPAC(3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@H]2CO)c(C)nn1
InChIInChI=1S/C12H17N3O2/c1-8-6-11(9(2)14-13-8)12(17)15-5-3-4-10(15)7-16/h6,10,16H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyAPDZLMFXCWUIKH-JTQLQIEISA-N
MW235.29 g/mol
LogP0.69
Rot. Bonds2

About (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 104671185) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID104671185
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@H]2CO)c(C)nn1
InChIInChI=1S/C12H17N3O2/c1-8-6-11(9(2)14-13-8)12(17)15-5-3-4-10(15)7-16/h6,10,16H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyAPDZLMFXCWUIKH-JTQLQIEISA-N
XLogP0.69
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one
CID 104670553
(3,6-dimethylpyridazin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738116
[2-(aminomethyl)pyrrolidin-1-yl]-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104671716
2-[1-(3,6-dimethylpyridazine-4-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 115969065
(5-amino-2-methyl-3-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 61039382
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[2-(1-aminoethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671402
[2-(hydroxymethyl)pyrrolidin-1-yl]-[6-methyl-4-(methylamino)-3-pyridinyl]methanone
CID 81240172
(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210096
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 99698360

Frequently Asked Questions

What is the IUPAC name of (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 104671185) is (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC[C@H]2CO)c(C)nn1.
What is the InChIKey of (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is APDZLMFXCWUIKH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-6-11(9(2)14-13-8)12(17)15-5-3-4-10(15)7-16/h6,10,16H,3-5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 235.29 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethylpyridazin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 104671185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).