4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C11H16F3N3O2 — CID 167173825

IUPAC4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCOC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-3-4-19-6-7(2)16-8-5-15-17-10(18)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H2,16,17,18)/t7-/m0/s1
InChIKeyUNRPMKHKEZEOMZ-ZETCQYMHSA-N
MW279.26 g/mol
LogP2.02
Rot. Bonds6

About 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167173825) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID167173825
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCOC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-3-4-19-6-7(2)16-8-5-15-17-10(18)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H2,16,17,18)/t7-/m0/s1
InChIKeyUNRPMKHKEZEOMZ-ZETCQYMHSA-N
XLogP2.02
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167173825) is 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCOC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UNRPMKHKEZEOMZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-3-4-19-6-7(2)16-8-5-15-17-10(18)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H2,16,17,18)/t7-/m0/s1.
What are the key properties of 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 279.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-propoxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167173825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).