ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate

C22H19N5O5S — CID 59370107

IUPACethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2nccc2-c2nn(-c3cccc(S(C)(=O)=O)c3)ccc2=O)c1
InChIInChI=1S/C22H19N5O5S/c1-3-32-22(29)15-7-10-23-20(13-15)27-18(8-11-24-27)21-19(28)9-12-26(25-21)16-5-4-6-17(14-16)33(2,30)31/h4-14H,3H2,1-2H3
InChIKeyWPMRKGHIKQDOOV-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.06
Rot. Bonds6

About ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate

ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate (PubChem CID 59370107) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate
PubChem CID59370107
Molecular FormulaC22H19N5O5S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC Nameethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2nccc2-c2nn(-c3cccc(S(C)(=O)=O)c3)ccc2=O)c1
InChIInChI=1S/C22H19N5O5S/c1-3-32-22(29)15-7-10-23-20(13-15)27-18(8-11-24-27)21-19(28)9-12-26(25-21)16-5-4-6-17(14-16)33(2,30)31/h4-14H,3H2,1-2H3
InChIKeyWPMRKGHIKQDOOV-UHFFFAOYSA-N
XLogP2.06
TPSA126.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate (CID 59370107) is ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-n2nccc2-c2nn(-c3cccc(S(C)(=O)=O)c3)ccc2=O)c1.
What is the InChIKey of ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate?
The InChIKey is WPMRKGHIKQDOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S/c1-3-32-22(29)15-7-10-23-20(13-15)27-18(8-11-24-27)21-19(28)9-12-26(25-21)16-5-4-6-17(14-16)33(2,30)31/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate?
ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 59370107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).