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

C24H30N4O3 — CID 42641515

IUPAC5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCCCC1
InChIInChI=1S/C24H30N4O3/c29-28(30)21-12-13-23-22(18-21)24(31-19-20-10-4-1-5-11-20)25-27(23)17-9-3-8-16-26-14-6-2-7-15-26/h1,4-5,10-13,18H,2-3,6-9,14-17,19H2
InChIKeyQZYXLRCKWOIWEE-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.18
Rot. Bonds10

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

5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole (PubChem CID 42641515) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole.

Molecular Properties

Compound Name5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole
PubChem CID42641515
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole
SMILESO=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCCCC1
InChIInChI=1S/C24H30N4O3/c29-28(30)21-12-13-23-22(18-21)24(31-19-20-10-4-1-5-11-20)25-27(23)17-9-3-8-16-26-14-6-2-7-15-26/h1,4-5,10-13,18H,2-3,6-9,14-17,19H2
InChIKeyQZYXLRCKWOIWEE-UHFFFAOYSA-N
XLogP5.18
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.18
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-piperidin-1-ylpentyl)indazole?
The IUPAC name of 5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole (CID 42641515) is 5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole.
What is the SMILES notation for 5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole?
The canonical SMILES for 5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole is O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCCCC1.
What is the InChIKey of 5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole?
The InChIKey is QZYXLRCKWOIWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-28(30)21-12-13-23-22(18-21)24(31-19-20-10-4-1-5-11-20)25-27(23)17-9-3-8-16-26-14-6-2-7-15-26/h1,4-5,10-13,18H,2-3,6-9,14-17,19H2.
What are the key properties of 5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole?
5-nitro-3-phenylmethoxy-1-(5-piperidin-1-ylpentyl)indazole has a molecular weight of 422.53 g/mol, XLogP of 5.18, 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-piperidin-1-ylpentyl)indazole is sourced from PubChem (CID 42641515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).