4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C12H16F3N3O — CID 170056263

IUPAC4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H]1CCC[C@H](Nc2cn[nH]c(=O)c2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O/c1-7-3-2-4-8(5-7)17-9-6-16-18-11(19)10(9)12(13,14)15/h6-8H,2-5H2,1H3,(H2,17,18,19)/t7-,8+/m1/s1
InChIKeyZINASYQXZZDVNX-SFYZADRCSA-N
MW275.27 g/mol
LogP2.78
Rot. Bonds2

About 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 170056263) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID170056263
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC[C@@H]1CCC[C@H](Nc2cn[nH]c(=O)c2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O/c1-7-3-2-4-8(5-7)17-9-6-16-18-11(19)10(9)12(13,14)15/h6-8H,2-5H2,1H3,(H2,17,18,19)/t7-,8+/m1/s1
InChIKeyZINASYQXZZDVNX-SFYZADRCSA-N
XLogP2.78
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 170056263) is 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H]1CCC[C@H](Nc2cn[nH]c(=O)c2C(F)(F)F)C1.
What is the InChIKey of 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is ZINASYQXZZDVNX-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-7-3-2-4-8(5-7)17-9-6-16-18-11(19)10(9)12(13,14)15/h6-8H,2-5H2,1H3,(H2,17,18,19)/t7-,8+/m1/s1.
What are the key properties of 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 275.27 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 170056263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).