5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole

C23H28N4O3 — CID 46228363

IUPAC5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCCC1
InChIInChI=1S/C23H28N4O3/c28-27(29)20-11-12-22-21(17-20)23(30-18-19-9-3-1-4-10-19)24-26(22)16-6-2-5-13-25-14-7-8-15-25/h1,3-4,9-12,17H,2,5-8,13-16,18H2
InChIKeyMHXCVMISCSILSO-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.79
Rot. Bonds10

About 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole

5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole (PubChem CID 46228363) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole.

Molecular Properties

Compound Name5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole
PubChem CID46228363
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCCC1
InChIInChI=1S/C23H28N4O3/c28-27(29)20-11-12-22-21(17-20)23(30-18-19-9-3-1-4-10-19)24-26(22)16-6-2-5-13-25-14-7-8-15-25/h1,3-4,9-12,17H,2,5-8,13-16,18H2
InChIKeyMHXCVMISCSILSO-UHFFFAOYSA-N
XLogP4.79
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole?
The IUPAC name of 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole (CID 46228363) is 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole.
What is the SMILES notation for 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole?
The canonical SMILES for 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole is O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCCC1.
What is the InChIKey of 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole?
The InChIKey is MHXCVMISCSILSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-27(29)20-11-12-22-21(17-20)23(30-18-19-9-3-1-4-10-19)24-26(22)16-6-2-5-13-25-14-7-8-15-25/h1,3-4,9-12,17H,2,5-8,13-16,18H2.
What are the key properties of 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole?
5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole has a molecular weight of 408.50 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole is sourced from PubChem (CID 46228363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).