tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C23H22N4O3 — CID 70912184

IUPACtert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cc2nn(-c3ccc(C#N)cc3)ccc2=O)c1
InChIInChI=1S/C23H22N4O3/c1-23(2,3)30-22(29)25-18-6-4-5-17(13-18)14-20-21(28)11-12-27(26-20)19-9-7-16(15-24)8-10-19/h4-13H,14H2,1-3H3,(H,25,29)
InChIKeyIZCZSPRZQFPZOI-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.04
Rot. Bonds4

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

tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70912184) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70912184
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nametert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cc2nn(-c3ccc(C#N)cc3)ccc2=O)c1
InChIInChI=1S/C23H22N4O3/c1-23(2,3)30-22(29)25-18-6-4-5-17(13-18)14-20-21(28)11-12-27(26-20)19-9-7-16(15-24)8-10-19/h4-13H,14H2,1-3H3,(H,25,29)
InChIKeyIZCZSPRZQFPZOI-UHFFFAOYSA-N
XLogP4.04
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate
CID 149433946
2-morpholin-4-ylethyl N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871446
propyl N-[3-[(4-oxo-1-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]carbamate
CID 53307115
2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871668
[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871665
cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70905805
oxetan-2-ylmethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871612
2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871607
2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871374
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871546
[3-[2-(4-oxo-1-phenylpyridazin-3-yl)ethyl]phenyl]carbamic acid
CID 67373927
2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70912184) is tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Cc2nn(-c3ccc(C#N)cc3)ccc2=O)c1.
What is the InChIKey of tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is IZCZSPRZQFPZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-23(2,3)30-22(29)25-18-6-4-5-17(13-18)14-20-21(28)11-12-27(26-20)19-9-7-16(15-24)8-10-19/h4-13H,14H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 402.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70912184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).