N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide

C33H61N3O4 — CID 71680187

IUPACN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2ccnn2C)O1
InChIInChI=1S/C33H61N3O4/c1-3-4-5-6-7-8-9-12-15-18-21-29(37)31-23-24-32(40-31)30(38)22-19-16-13-10-11-14-17-20-26-34-33(39)28-25-27-35-36(28)2/h25,27,29-32,37-38H,3-24,26H2,1-2H3,(H,34,39)/t29-,30-,31-,32-/m1/s1
InChIKeyVYPZHBRZZIJJSH-SEVDZJIVSA-N
MW563.87 g/mol
LogP7.24
Rot. Bonds25

About N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide

N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide (PubChem CID 71680187) has the molecular formula C33H61N3O4 and a molecular weight of 563.87 g/mol. Its IUPAC name is N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide
PubChem CID71680187
Molecular FormulaC33H61N3O4
Molecular Weight563.87 g/mol
Exact Mass563.47
IUPAC NameN-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2ccnn2C)O1
InChIInChI=1S/C33H61N3O4/c1-3-4-5-6-7-8-9-12-15-18-21-29(37)31-23-24-32(40-31)30(38)22-19-16-13-10-11-14-17-20-26-34-33(39)28-25-27-35-36(28)2/h25,27,29-32,37-38H,3-24,26H2,1-2H3,(H,34,39)/t29-,30-,31-,32-/m1/s1
InChIKeyVYPZHBRZZIJJSH-SEVDZJIVSA-N
XLogP7.24
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide (CID 71680187) is N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCNC(=O)c2ccnn2C)O1.
What is the InChIKey of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is VYPZHBRZZIJJSH-SEVDZJIVSA-N. The full InChI is InChI=1S/C33H61N3O4/c1-3-4-5-6-7-8-9-12-15-18-21-29(37)31-23-24-32(40-31)30(38)22-19-16-13-10-11-14-17-20-26-34-33(39)28-25-27-35-36(28)2/h25,27,29-32,37-38H,3-24,26H2,1-2H3,(H,34,39)/t29-,30-,31-,32-/m1/s1.
What are the key properties of N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide?
N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 563.87 g/mol, XLogP of 7.24, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71680187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).