3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine

C23H22N4O4 — CID 69201524

IUPAC3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine
SMILESCOc1ccc(Cc2nn(N)c3ccc([N+](=O)[O-])c(Cc4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C23H22N4O4/c1-30-17-7-3-15(4-8-17)13-19-21(27(28)29)11-12-22-23(19)20(25-26(22)24)14-16-5-9-18(31-2)10-6-16/h3-12H,13-14,24H2,1-2H3
InChIKeyRHQNRWYSKFVKFV-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.86
Rot. Bonds7

About 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine

3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine (PubChem CID 69201524) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine.

Molecular Properties

Compound Name3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine
PubChem CID69201524
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine
SMILESCOc1ccc(Cc2nn(N)c3ccc([N+](=O)[O-])c(Cc4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C23H22N4O4/c1-30-17-7-3-15(4-8-17)13-19-21(27(28)29)11-12-22-23(19)20(25-26(22)24)14-16-5-9-18(31-2)10-6-16/h3-12H,13-14,24H2,1-2H3
InChIKeyRHQNRWYSKFVKFV-UHFFFAOYSA-N
XLogP3.86
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine?
The IUPAC name of 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine (CID 69201524) is 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine.
What is the SMILES notation for 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine?
The canonical SMILES for 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine is COc1ccc(Cc2nn(N)c3ccc([N+](=O)[O-])c(Cc4ccc(OC)cc4)c23)cc1.
What is the InChIKey of 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine?
The InChIKey is RHQNRWYSKFVKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-30-17-7-3-15(4-8-17)13-19-21(27(28)29)11-12-22-23(19)20(25-26(22)24)14-16-5-9-18(31-2)10-6-16/h3-12H,13-14,24H2,1-2H3.
What are the key properties of 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine?
3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine has a molecular weight of 418.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-methoxyphenyl)methyl]-5-nitroindazol-1-amine is sourced from PubChem (CID 69201524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).