tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid

C13H17N5O3 — CID 66668703

IUPACtert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid
SMILESCn1cc(-n2ccc(=O)c(N(C(=O)O)C(C)(C)C)n2)cn1
InChIInChI=1S/C13H17N5O3/c1-13(2,3)18(12(20)21)11-10(19)5-6-17(15-11)9-7-14-16(4)8-9/h5-8H,1-4H3,(H,20,21)
InChIKeyYSFYKTULWSDWFC-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.25
Rot. Bonds2

About tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid

tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid (PubChem CID 66668703) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid
PubChem CID66668703
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Nametert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid
SMILESCn1cc(-n2ccc(=O)c(N(C(=O)O)C(C)(C)C)n2)cn1
InChIInChI=1S/C13H17N5O3/c1-13(2,3)18(12(20)21)11-10(19)5-6-17(15-11)9-7-14-16(4)8-9/h5-8H,1-4H3,(H,20,21)
InChIKeyYSFYKTULWSDWFC-UHFFFAOYSA-N
XLogP1.25
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid (CID 66668703) is tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid is Cn1cc(-n2ccc(=O)c(N(C(=O)O)C(C)(C)C)n2)cn1.
What is the InChIKey of tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid?
The InChIKey is YSFYKTULWSDWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-13(2,3)18(12(20)21)11-10(19)5-6-17(15-11)9-7-14-16(4)8-9/h5-8H,1-4H3,(H,20,21).
What are the key properties of tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid?
tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid has a molecular weight of 291.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]carbamic acid is sourced from PubChem (CID 66668703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).