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

C13H17N5O3 — CID 123946277

IUPAC[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate
SMILESCn1cc(-n2ccc(=O)c(OC(=O)NC(C)(C)C)n2)cn1
InChIInChI=1S/C13H17N5O3/c1-13(2,3)15-12(20)21-11-10(19)5-6-18(16-11)9-7-14-17(4)8-9/h5-8H,1-4H3,(H,15,20)
InChIKeyZIBDTVZIJVQLEY-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.85
Rot. Bonds2

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

[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate (PubChem CID 123946277) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate
PubChem CID123946277
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate
SMILESCn1cc(-n2ccc(=O)c(OC(=O)NC(C)(C)C)n2)cn1
InChIInChI=1S/C13H17N5O3/c1-13(2,3)15-12(20)21-11-10(19)5-6-18(16-11)9-7-14-17(4)8-9/h5-8H,1-4H3,(H,15,20)
InChIKeyZIBDTVZIJVQLEY-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate (CID 123946277) is [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate is Cn1cc(-n2ccc(=O)c(OC(=O)NC(C)(C)C)n2)cn1.
What is the InChIKey of [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate?
The InChIKey is ZIBDTVZIJVQLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-13(2,3)15-12(20)21-11-10(19)5-6-18(16-11)9-7-14-17(4)8-9/h5-8H,1-4H3,(H,15,20).
What are the key properties of [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate?
[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate has a molecular weight of 291.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 123946277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).