1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane

C21H22F6N2O4 — CID 144807955

IUPAC1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1nn(CC2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)cc(O)c1=O
InChIInChI=1S/C19H16F6N2O4.C2H6/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)17(3-1-2-4-17)9-27-8-13(28)15(29)14(26-27)16(30)31;1-2/h5-8,28H,1-4,9H2,(H,30,31);1-2H3
InChIKeyKHFQNCWLTVWVEM-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.22
Rot. Bonds4

About 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane

1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane (PubChem CID 144807955) has the molecular formula C21H22F6N2O4 and a molecular weight of 480.41 g/mol. Its IUPAC name is 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane
PubChem CID144807955
Molecular FormulaC21H22F6N2O4
Molecular Weight480.41 g/mol
Exact Mass480.15
IUPAC Name1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1nn(CC2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)cc(O)c1=O
InChIInChI=1S/C19H16F6N2O4.C2H6/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)17(3-1-2-4-17)9-27-8-13(28)15(29)14(26-27)16(30)31;1-2/h5-8,28H,1-4,9H2,(H,30,31);1-2H3
InChIKeyKHFQNCWLTVWVEM-UHFFFAOYSA-N
XLogP5.22
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-N-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide
CID 123409495
3-acetyl-5-hydroxy-1-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazin-4-one;1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;5-hydroxy-N-[(3-methoxyphenyl)methyl]-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide;5-hydroxy-N-methyl-4-oxo-1-[(1-phenylcyclopentyl)methyl]pyridazine-3-carboxamide
CID 159823742
N-cyclopentyl-1-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxamide
CID 144808040
5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid
CID 122448892
3-acetyl-1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-5-hydroxypyridazin-4-one;3-acetyl-5-hydroxy-1-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazin-4-one;ethyl 5-hydroxy-4-oxo-1-[(1-phenylcyclopentyl)methyl]pyridazine-3-carboxylate;3-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-5-hydroxy-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazin-4-one;5-hydroxy-N-methyl-4-oxo-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide;5-hydroxy-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide
CID 159664782
4-oxo-5-phenylmethoxy-N-(1,1,1-trifluorobutan-2-yl)-1-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pyridazine-3-carboxamide
CID 123487258
5-hydroxy-4-oxo-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridazine-3-carboxylic acid
CID 123399268
5-hydroxy-N-(1H-indazol-5-ylmethyl)-1-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide
CID 147971835
2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073079
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
6-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 90275098
[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 83412581

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane?
The IUPAC name of 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane (CID 144807955) is 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane.
What is the SMILES notation for 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane?
The canonical SMILES for 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane is CC.O=C(O)c1nn(CC2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)cc(O)c1=O.
What is the InChIKey of 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane?
The InChIKey is KHFQNCWLTVWVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O4.C2H6/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)17(3-1-2-4-17)9-27-8-13(28)15(29)14(26-27)16(30)31;1-2/h5-8,28H,1-4,9H2,(H,30,31);1-2H3.
What are the key properties of 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane?
1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane has a molecular weight of 480.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;ethane is sourced from PubChem (CID 144807955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).