tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate

C13H17N5O3 — CID 66668730

IUPACtert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate
SMILESCn1cc(-n2ccc(=O)c(NC(=O)OC(C)(C)C)n2)cn1
InChIInChI=1S/C13H17N5O3/c1-13(2,3)21-12(20)15-11-10(19)5-6-18(16-11)9-7-14-17(4)8-9/h5-8H,1-4H3,(H,15,16,20)
InChIKeyQECLYYBLVGYIJE-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.31
Rot. Bonds2

About tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate

tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate (PubChem CID 66668730) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate
PubChem CID66668730
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Nametert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate
SMILESCn1cc(-n2ccc(=O)c(NC(=O)OC(C)(C)C)n2)cn1
InChIInChI=1S/C13H17N5O3/c1-13(2,3)21-12(20)15-11-10(19)5-6-18(16-11)9-7-14-17(4)8-9/h5-8H,1-4H3,(H,15,16,20)
InChIKeyQECLYYBLVGYIJE-UHFFFAOYSA-N
XLogP1.31
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate (CID 66668730) is tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate is Cn1cc(-n2ccc(=O)c(NC(=O)OC(C)(C)C)n2)cn1.
What is the InChIKey of tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate?
The InChIKey is QECLYYBLVGYIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-13(2,3)21-12(20)15-11-10(19)5-6-18(16-11)9-7-14-17(4)8-9/h5-8H,1-4H3,(H,15,16,20).
What are the key properties of tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate?
tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate has a molecular weight of 291.31 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamate is sourced from PubChem (CID 66668730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).