oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole

C22H29N3O4 — CID 11682746

IUPACoxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole
SMILESO=C(O)C(=O)O.c1ccc(-n2ncc3c2CCCC3CCN2CCCCC2)cc1
InChIInChI=1S/C20H27N3.C2H2O4/c1-3-9-18(10-4-1)23-20-11-7-8-17(19(20)16-21-23)12-15-22-13-5-2-6-14-22;3-1(4)2(5)6/h1,3-4,9-10,16-17H,2,5-8,11-15H2;(H,3,4)(H,5,6)
InChIKeyCAZKLJIFYMRBNA-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.32
Rot. Bonds4

About oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole

oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 11682746) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Nameoxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole
PubChem CID11682746
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameoxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole
SMILESO=C(O)C(=O)O.c1ccc(-n2ncc3c2CCCC3CCN2CCCCC2)cc1
InChIInChI=1S/C20H27N3.C2H2O4/c1-3-9-18(10-4-1)23-20-11-7-8-17(19(20)16-21-23)12-15-22-13-5-2-6-14-22;3-1(4)2(5)6/h1,3-4,9-10,16-17H,2,5-8,11-15H2;(H,3,4)(H,5,6)
InChIKeyCAZKLJIFYMRBNA-UHFFFAOYSA-N
XLogP3.32
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole (CID 11682746) is oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole is O=C(O)C(=O)O.c1ccc(-n2ncc3c2CCCC3CCN2CCCCC2)cc1.
What is the InChIKey of oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is CAZKLJIFYMRBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3.C2H2O4/c1-3-9-18(10-4-1)23-20-11-7-8-17(19(20)16-21-23)12-15-22-13-5-2-6-14-22;3-1(4)2(5)6/h1,3-4,9-10,16-17H,2,5-8,11-15H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole?
oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 399.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 11682746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).