4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C14H20N4O4 — CID 175767104

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnnc2C(=O)O)CC1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-6-17(7-9-18)10-4-5-15-16-11(10)12(19)20/h4-5H,6-9H2,1-3H3,(H,19,20)
InChIKeyUXGTXNOUBGLAMF-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.23
Rot. Bonds2

About 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 175767104) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID175767104
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnnc2C(=O)O)CC1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-6-17(7-9-18)10-4-5-15-16-11(10)12(19)20/h4-5H,6-9H2,1-3H3,(H,19,20)
InChIKeyUXGTXNOUBGLAMF-UHFFFAOYSA-N
XLogP1.23
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 175767104) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccnnc2C(=O)O)CC1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is UXGTXNOUBGLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-8-6-17(7-9-18)10-4-5-15-16-11(10)12(19)20/h4-5H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175767104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).