ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C21H18N4O3 — CID 59406745

IUPACethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C#N)cc3)ccc2=O)c1
InChIInChI=1S/C21H18N4O3/c1-2-28-21(27)23-18-5-3-4-16(12-18)14-25-20(26)11-10-19(24-25)17-8-6-15(13-22)7-9-17/h3-12H,2,14H2,1H3,(H,23,27)
InChIKeyXIRPRHFCFCIROB-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.40
Rot. Bonds5

About ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59406745) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59406745
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Nameethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C#N)cc3)ccc2=O)c1
InChIInChI=1S/C21H18N4O3/c1-2-28-21(27)23-18-5-3-4-16(12-18)14-25-20(26)11-10-19(24-25)17-8-6-15(13-22)7-9-17/h3-12H,2,14H2,1H3,(H,23,27)
InChIKeyXIRPRHFCFCIROB-UHFFFAOYSA-N
XLogP3.40
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67421086
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
ethyl N-[3-[[3-[4-(2-amino-1-hydroxyethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25118485
ethyl N-[3-[[3-(3-bromophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747373
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
ethyl N-[3-[[6-oxo-3-[4-(piperidin-4-ylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 25120602
ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406681
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
ethyl N-[3-[(3-carbamothioyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate;ethyl N-[3-[(3-cyano-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160731115
tert-butyl N-[2-[3-[1-[[3-(ethoxycarbonylamino)phenyl]methyl]-6-oxopyridazin-3-yl]anilino]-2-oxoethyl]carbamate
CID 59406738

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 59406745) is ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C#N)cc3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is XIRPRHFCFCIROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-2-28-21(27)23-18-5-3-4-16(12-18)14-25-20(26)11-10-19(24-25)17-8-6-15(13-22)7-9-17/h3-12H,2,14H2,1H3,(H,23,27).
What are the key properties of ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 374.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59406745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).