4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one

C13H16F3N3O3 — CID 136518815

IUPAC4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one
SMILESCc1nn(C)c(=O)c(C(=O)N2CCC(O)(C(F)(F)F)C2)c1C
InChIInChI=1S/C13H16F3N3O3/c1-7-8(2)17-18(3)10(20)9(7)11(21)19-5-4-12(22,6-19)13(14,15)16/h22H,4-6H2,1-3H3
InChIKeyPRKKLERLMCSCQZ-UHFFFAOYSA-N
MW319.28 g/mol
LogP0.54
Rot. Bonds1

About 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one

4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one (PubChem CID 136518815) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one.

Molecular Properties

Compound Name4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one
PubChem CID136518815
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one
SMILESCc1nn(C)c(=O)c(C(=O)N2CCC(O)(C(F)(F)F)C2)c1C
InChIInChI=1S/C13H16F3N3O3/c1-7-8(2)17-18(3)10(20)9(7)11(21)19-5-4-12(22,6-19)13(14,15)16/h22H,4-6H2,1-3H3
InChIKeyPRKKLERLMCSCQZ-UHFFFAOYSA-N
XLogP0.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one?
The IUPAC name of 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one (CID 136518815) is 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one.
What is the SMILES notation for 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one?
The canonical SMILES for 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one is Cc1nn(C)c(=O)c(C(=O)N2CCC(O)(C(F)(F)F)C2)c1C.
What is the InChIKey of 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one?
The InChIKey is PRKKLERLMCSCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-7-8(2)17-18(3)10(20)9(7)11(21)19-5-4-12(22,6-19)13(14,15)16/h22H,4-6H2,1-3H3.
What are the key properties of 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one?
4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one has a molecular weight of 319.28 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-2,5,6-trimethylpyridazin-3-one is sourced from PubChem (CID 136518815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).