2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C12H18F3N5O — CID 114393550

IUPAC2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C12H18F3N5O/c1-18-2-4-19(5-3-18)9-6-11(21)20(17-8-9)10(7-16)12(13,14)15/h6,8,10H,2-5,7,16H2,1H3
InChIKeyOCXIQGOXDRTJFX-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.06
Rot. Bonds3

About 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one

2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 114393550) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID114393550
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)CC1
InChIInChI=1S/C12H18F3N5O/c1-18-2-4-19(5-3-18)9-6-11(21)20(17-8-9)10(7-16)12(13,14)15/h6,8,10H,2-5,7,16H2,1H3
InChIKeyOCXIQGOXDRTJFX-UHFFFAOYSA-N
XLogP0.06
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-methyl-1-piperazinyl)-6-oxo-1(6H)-pyridazinyl]propanamide
CID 56910372
2-(4-amino-6-oxopyridazin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 176088765
(2R)-2-(4-amino-6-oxopyridazin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 176088829
N-[(1R)-2-methyl-1-(trifluoromethyl)propyl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide
CID 28811050
2-(4-amino-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103218361
2-[4-(methylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103218675
2-[4-(ethylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103219116
2-[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103219530
2-[6-oxo-4-(propylamino)pyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103220293
2-[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103221221
2-[4-[2-aminoethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103223469
5-[2-Aminoethyl(methyl)amino]-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
CID 103223496

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 114393550) is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CN1CCN(c2cnn(C(CN)C(F)(F)F)c(=O)c2)CC1.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is OCXIQGOXDRTJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-18-2-4-19(5-3-18)9-6-11(21)20(17-8-9)10(7-16)12(13,14)15/h6,8,10H,2-5,7,16H2,1H3.
What are the key properties of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 305.30 g/mol, XLogP of 0.06, 3 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-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114393550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).