3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

C21H23F3N4O3 — CID 154806915

IUPAC3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(N3CCC(O)C3)C2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O3/c1-13-10-18(30)19(25-28(13)17-5-3-2-4-16(17)21(22,23)24)20(31)27-8-6-14(11-27)26-9-7-15(29)12-26/h2-5,10,14-15,29H,6-9,11-12H2,1H3
InChIKeyCNCLVCWJTWCSIJ-UHFFFAOYSA-N
MW436.43 g/mol
LogP1.84
Rot. Bonds3

About 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 154806915) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID154806915
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(N3CCC(O)C3)C2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O3/c1-13-10-18(30)19(25-28(13)17-5-3-2-4-16(17)21(22,23)24)20(31)27-8-6-14(11-27)26-9-7-15(29)12-26/h2-5,10,14-15,29H,6-9,11-12H2,1H3
InChIKeyCNCLVCWJTWCSIJ-UHFFFAOYSA-N
XLogP1.84
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119483274
3-(2,6-dimethylmorpholine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 24539861
N-[1-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperidin-4-yl]benzamide
CID 37019588
6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 154837070
1-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810048
6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395574
6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60605761
3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 43071897
6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55394148
N-cyclohexyl-N,6-dimethyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 51210732
N-benzyl-N-cyclopropyl-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38252656
(2-oxo-2-pyrrolidin-1-ylethyl) 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 8958130

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 154806915) is 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCC(N3CCC(O)C3)C2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is CNCLVCWJTWCSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-13-10-18(30)19(25-28(13)17-5-3-2-4-16(17)21(22,23)24)20(31)27-8-6-14(11-27)26-9-7-15(29)12-26/h2-5,10,14-15,29H,6-9,11-12H2,1H3.
What are the key properties of 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 436.43 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 154806915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).