2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one

C12H17F3N4O2 — CID 114393660

IUPAC2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)C1
InChIInChI=1S/C12H17F3N4O2/c1-21-9-2-3-18(7-9)8-4-11(20)19(17-6-8)10(5-16)12(13,14)15/h4,6,9-10H,2-3,5,7,16H2,1H3
InChIKeyOPEJXZHHRNCQSF-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.53
Rot. Bonds4

About 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one

2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one (PubChem CID 114393660) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
PubChem CID114393660
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)C1
InChIInChI=1S/C12H17F3N4O2/c1-21-9-2-3-18(7-9)8-4-11(20)19(17-6-8)10(5-16)12(13,14)15/h4,6,9-10H,2-3,5,7,16H2,1H3
InChIKeyOPEJXZHHRNCQSF-UHFFFAOYSA-N
XLogP0.53
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,3,3-trifluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}propanamide
CID 56885431
5-[2-(2-aminoethyl)-4-morpholinyl]-2-(3,3,3-trifluoropropyl)-3(2H)-pyridazinone
CID 56910075
3,3,3-trifluoro-N-[2-[(2R)-4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl]propanamide
CID 95709508
3,3,3-trifluoro-N-[2-[(2S)-4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl]propanamide
CID 95709509
5-[(2R)-2-(2-aminoethyl)morpholin-4-yl]-2-(3,3,3-trifluoropropyl)pyridazin-3-one
CID 95725139
5-[(2S)-2-(2-aminoethyl)morpholin-4-yl]-2-(3,3,3-trifluoropropyl)pyridazin-3-one
CID 95725140
5-[2-Aminoethyl(methyl)amino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103223496
5-[2-Aminoethyl(methyl)amino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103223513
5-[2-(Methylamino)ethylamino]-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103223724
4-chloro-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104922039
4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104922059
2-(3-Amino-1,1,1-trifluoropropan-2-yl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114393459

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one (CID 114393660) is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one is COC1CCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)C1.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
The InChIKey is OPEJXZHHRNCQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-21-9-2-3-18(7-9)8-4-11(20)19(17-6-8)10(5-16)12(13,14)15/h4,6,9-10H,2-3,5,7,16H2,1H3.
What are the key properties of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one?
2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one has a molecular weight of 306.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114393660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).