1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine

C21H18N4O3 — CID 175887009

IUPAC1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine
SMILESCn1nc(-c2cccc(OCc3ccccc3)c2)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C21H18N4O3/c1-24-19-12-18(22)20(25(26)27)11-17(19)21(23-24)15-8-5-9-16(10-15)28-13-14-6-3-2-4-7-14/h2-12H,13,22H2,1H3
InChIKeyRYODQGSIOIYARV-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.31
Rot. Bonds5

About 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine

1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine (PubChem CID 175887009) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine.

Molecular Properties

Compound Name1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine
PubChem CID175887009
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine
SMILESCn1nc(-c2cccc(OCc3ccccc3)c2)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C21H18N4O3/c1-24-19-12-18(22)20(25(26)27)11-17(19)21(23-24)15-8-5-9-16(10-15)28-13-14-6-3-2-4-7-14/h2-12H,13,22H2,1H3
InChIKeyRYODQGSIOIYARV-UHFFFAOYSA-N
XLogP4.31
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine?
The IUPAC name of 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine (CID 175887009) is 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine.
What is the SMILES notation for 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine?
The canonical SMILES for 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine is Cn1nc(-c2cccc(OCc3ccccc3)c2)c2cc([N+](=O)[O-])c(N)cc21.
What is the InChIKey of 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine?
The InChIKey is RYODQGSIOIYARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-24-19-12-18(22)20(25(26)27)11-17(19)21(23-24)15-8-5-9-16(10-15)28-13-14-6-3-2-4-7-14/h2-12H,13,22H2,1H3.
What are the key properties of 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine?
1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine has a molecular weight of 374.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-3-(3-phenylmethoxyphenyl)indazol-6-amine is sourced from PubChem (CID 175887009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).