3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole

C20H23N3O4 — CID 51357600

IUPAC3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole
SMILESCCCCCn1nc(OCc2ccc(OC)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H23N3O4/c1-3-4-5-12-22-19-11-8-16(23(24)25)13-18(19)20(21-22)27-14-15-6-9-17(26-2)10-7-15/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyFZCLGOSOJHUUST-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.72
Rot. Bonds9

About 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole

3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole (PubChem CID 51357600) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole
PubChem CID51357600
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole
SMILESCCCCCn1nc(OCc2ccc(OC)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H23N3O4/c1-3-4-5-12-22-19-11-8-16(23(24)25)13-18(19)20(21-22)27-14-15-6-9-17(26-2)10-7-15/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyFZCLGOSOJHUUST-UHFFFAOYSA-N
XLogP4.72
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.72
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 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole?
The IUPAC name of 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole (CID 51357600) is 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole is CCCCCn1nc(OCc2ccc(OC)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole?
The InChIKey is FZCLGOSOJHUUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-4-5-12-22-19-11-8-16(23(24)25)13-18(19)20(21-22)27-14-15-6-9-17(26-2)10-7-15/h6-11,13H,3-5,12,14H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole?
3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole has a molecular weight of 369.42 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methoxy]-5-nitro-1-pentylindazole is sourced from PubChem (CID 51357600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).