propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate

C21H27F3N2O3 — CID 57052928

IUPACpropyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N(COCC)N=C(CC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H27F3N2O3/c1-5-12-29-20(27)18-14(4)26(13-28-7-3)25-17(6-2)19(18)15-10-8-9-11-16(15)21(22,23)24/h8-11,19H,5-7,12-13H2,1-4H3
InChIKeyPTYNMCQCIHSVCE-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.09
Rot. Bonds8

About propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate

propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate (PubChem CID 57052928) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate.

Molecular Properties

Compound Namepropyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate
PubChem CID57052928
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Namepropyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N(COCC)N=C(CC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H27F3N2O3/c1-5-12-29-20(27)18-14(4)26(13-28-7-3)25-17(6-2)19(18)15-10-8-9-11-16(15)21(22,23)24/h8-11,19H,5-7,12-13H2,1-4H3
InChIKeyPTYNMCQCIHSVCE-UHFFFAOYSA-N
XLogP5.09
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate?
The IUPAC name of propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate (CID 57052928) is propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate.
What is the SMILES notation for propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate?
The canonical SMILES for propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate is CCCOC(=O)C1=C(C)N(COCC)N=C(CC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate?
The InChIKey is PTYNMCQCIHSVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-5-12-29-20(27)18-14(4)26(13-28-7-3)25-17(6-2)19(18)15-10-8-9-11-16(15)21(22,23)24/h8-11,19H,5-7,12-13H2,1-4H3.
What are the key properties of propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate?
propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(ethoxymethyl)-3-ethyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridazine-5-carboxylate is sourced from PubChem (CID 57052928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).