1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide

C29H35FN4O4 — CID 143233176

IUPAC1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](C)C[C@@H](O)CC(=O)[N+]1([O-])CC1
InChIInChI=1S/C29H35FN4O4/c1-19(2)27-25(14-9-20(3)17-24(35)18-26(36)34(38)15-16-34)33(23-12-10-21(30)11-13-23)32-28(27)29(37)31-22-7-5-4-6-8-22/h4-8,10-13,19-20,24,35H,9,14-18H2,1-3H3,(H,31,37)/t20-,24-/m1/s1
InChIKeyFWDXFJBAHYMAJT-HYBUGGRVSA-N
MW522.62 g/mol
LogP4.95
Rot. Bonds11

About 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide

1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide (PubChem CID 143233176) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide
PubChem CID143233176
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](C)C[C@@H](O)CC(=O)[N+]1([O-])CC1
InChIInChI=1S/C29H35FN4O4/c1-19(2)27-25(14-9-20(3)17-24(35)18-26(36)34(38)15-16-34)33(23-12-10-21(30)11-13-23)32-28(27)29(37)31-22-7-5-4-6-8-22/h4-8,10-13,19-20,24,35H,9,14-18H2,1-3H3,(H,31,37)/t20-,24-/m1/s1
InChIKeyFWDXFJBAHYMAJT-HYBUGGRVSA-N
XLogP4.95
TPSA107.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide (CID 143233176) is 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](C)C[C@@H](O)CC(=O)[N+]1([O-])CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is FWDXFJBAHYMAJT-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-19(2)27-25(14-9-20(3)17-24(35)18-26(36)34(38)15-16-34)33(23-12-10-21(30)11-13-23)32-28(27)29(37)31-22-7-5-4-6-8-22/h4-8,10-13,19-20,24,35H,9,14-18H2,1-3H3,(H,31,37)/t20-,24-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide?
1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(3R,5R)-5-hydroxy-3-methyl-7-(1-oxidoaziridin-1-ium-1-yl)-7-oxoheptyl]-N-phenyl-4-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 143233176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).