tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate

C26H32N6O5 — CID 149433946

IUPACtert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)cn1
InChIInChI=1S/C26H32N6O5/c1-26(2,3)37-25(35)31-11-8-21(9-12-31)36-24(34)28-19-7-5-6-18(14-19)15-22-23(33)10-13-32(29-22)20-16-27-30(4)17-20/h5-7,10,13-14,16-17,21H,8-9,11-12,15H2,1-4H3,(H,28,34)
InChIKeyAPDMRDKUOFTSDH-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate

tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate (PubChem CID 149433946) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate
PubChem CID149433946
Molecular FormulaC26H32N6O5
Molecular Weight508.58 g/mol
Exact Mass508.24
IUPAC Nametert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)cn1
InChIInChI=1S/C26H32N6O5/c1-26(2,3)37-25(35)31-11-8-21(9-12-31)36-24(34)28-19-7-5-6-18(14-19)15-22-23(33)10-13-32(29-22)20-16-27-30(4)17-20/h5-7,10,13-14,16-17,21H,8-9,11-12,15H2,1-4H3,(H,28,34)
InChIKeyAPDMRDKUOFTSDH-UHFFFAOYSA-N
XLogP3.50
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate with MolForge

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Related Compounds

2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025
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-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871641
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912184
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetamide
CID 53307260
2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871374
tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid
CID 67321539
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
[3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
CID 70871798
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70905805
1-(1-methylpyrazol-4-yl)-3-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyridazin-4-one
CID 53308325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate (CID 149433946) is tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)cn1.
What is the InChIKey of tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate?
The InChIKey is APDMRDKUOFTSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5/c1-26(2,3)37-25(35)31-11-8-21(9-12-31)36-24(34)28-19-7-5-6-18(14-19)15-22-23(33)10-13-32(29-22)20-16-27-30(4)17-20/h5-7,10,13-14,16-17,21H,8-9,11-12,15H2,1-4H3,(H,28,34).
What are the key properties of tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate?
tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 149433946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).