[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C21H17F3N2O3 — CID 9063337

IUPAC[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)O[C@@H](C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O3/c1-13-11-18(27)19(20(28)29-14(2)15-7-4-3-5-8-15)25-26(13)17-10-6-9-16(12-17)21(22,23)24/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyGZRGIXDFZIPFRO-AWEZNQCLSA-N
MW402.37 g/mol
LogP4.48
Rot. Bonds4

About [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 9063337) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID9063337
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)O[C@@H](C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N2O3/c1-13-11-18(27)19(20(28)29-14(2)15-7-4-3-5-8-15)25-26(13)17-10-6-9-16(12-17)21(22,23)24/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyGZRGIXDFZIPFRO-AWEZNQCLSA-N
XLogP4.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423103
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423272
[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409099
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 35653000
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198752
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 46626045
6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46564640
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579053
6-methyl-4-oxo-N-[2-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27298636
6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32628634

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 9063337) is [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)O[C@@H](C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is GZRGIXDFZIPFRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-13-11-18(27)19(20(28)29-14(2)15-7-4-3-5-8-15)25-26(13)17-10-6-9-16(12-17)21(22,23)24/h3-12,14H,1-2H3/t14-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 9063337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).