[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid

C19H14N4O3 — CID 67421086

IUPAC[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid
SMILESN#Cc1ccc(-c2ccc(=O)n(Cc3cccc(NC(=O)O)c3)n2)cc1
InChIInChI=1S/C19H14N4O3/c20-11-13-4-6-15(7-5-13)17-8-9-18(24)23(22-17)12-14-2-1-3-16(10-14)21-19(25)26/h1-10,21H,12H2,(H,25,26)
InChIKeyJGWYESPAMGSGSF-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.92
Rot. Bonds4

About [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid

[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid (PubChem CID 67421086) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid
PubChem CID67421086
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid
SMILESN#Cc1ccc(-c2ccc(=O)n(Cc3cccc(NC(=O)O)c3)n2)cc1
InChIInChI=1S/C19H14N4O3/c20-11-13-4-6-15(7-5-13)17-8-9-18(24)23(22-17)12-14-2-1-3-16(10-14)21-19(25)26/h1-10,21H,12H2,(H,25,26)
InChIKeyJGWYESPAMGSGSF-UHFFFAOYSA-N
XLogP2.92
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406745
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
4-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105450
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
1-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-ethylurea
CID 16747560
ethyl N-[3-[[6-oxo-3-[4-(piperidin-4-ylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 25120602
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
N-[3-[[3-[4-[(2-acetamidoethylamino)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanamide
CID 71046605
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662380

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid (CID 67421086) is [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid is N#Cc1ccc(-c2ccc(=O)n(Cc3cccc(NC(=O)O)c3)n2)cc1.
What is the InChIKey of [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid?
The InChIKey is JGWYESPAMGSGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c20-11-13-4-6-15(7-5-13)17-8-9-18(24)23(22-17)12-14-2-1-3-16(10-14)21-19(25)26/h1-10,21H,12H2,(H,25,26).
What are the key properties of [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid?
[3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid has a molecular weight of 346.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(4-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67421086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).