methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate

C16H18N4O2 — CID 96524339

IUPACmethyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC[C@H](Nc3ccccc3)C2)nn1
InChIInChI=1S/C16H18N4O2/c1-22-16(21)14-7-8-15(19-18-14)20-10-9-13(11-20)17-12-5-3-2-4-6-12/h2-8,13,17H,9-11H2,1H3/t13-/m0/s1
InChIKeyGJNLGYVFGZBHKI-ZDUSSCGKSA-N
MW298.35 g/mol
LogP1.95
Rot. Bonds4

About methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate

methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate (PubChem CID 96524339) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate
PubChem CID96524339
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Namemethyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC[C@H](Nc3ccccc3)C2)nn1
InChIInChI=1S/C16H18N4O2/c1-22-16(21)14-7-8-15(19-18-14)20-10-9-13(11-20)17-12-5-3-2-4-6-12/h2-8,13,17H,9-11H2,1H3/t13-/m0/s1
InChIKeyGJNLGYVFGZBHKI-ZDUSSCGKSA-N
XLogP1.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-methoxycarbonylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
CID 63031839
6-[(3S)-3-anilinopiperidin-1-yl]-N-ethylpyridazine-3-carboxamide
CID 97099971
methyl 6-[3-(aminomethyl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 62063099
methyl 6-[3-(1-hydroxyethyl)piperidin-1-yl]pyridazine-3-carboxylate
CID 133397967
N,N-dimethyl-6-[3-(methylamino)pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 115300830
methyl 6-[3-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxylate
CID 60979698
methyl 6-(4-cyclohexyloxypiperidin-1-yl)pyridazine-3-carboxylate
CID 133278361
6-(3-methoxypyrrolidin-1-yl)pyridazine-3-carboxylic acid
CID 103534319
N-ethyl-6-[3-(methylamino)pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 113282123
methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
CID 133279613
methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate
CID 129497824
methyl 6-morpholin-4-ylpyridazine-3-carboxylate
CID 121206139

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate (CID 96524339) is methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2CC[C@H](Nc3ccccc3)C2)nn1.
What is the InChIKey of methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate?
The InChIKey is GJNLGYVFGZBHKI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-22-16(21)14-7-8-15(19-18-14)20-10-9-13(11-20)17-12-5-3-2-4-6-12/h2-8,13,17H,9-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate?
methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate has a molecular weight of 298.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3S)-3-anilinopyrrolidin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 96524339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).