N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine

C22H20N4O5 — CID 11374509

IUPACN-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine
SMILESCOc1ccc(OC)c(CNc2n[nH]c3ccc([N+](=O)[O-])c(Oc4ccccc4)c23)c1
InChIInChI=1S/C22H20N4O5/c1-29-16-8-11-19(30-2)14(12-16)13-23-22-20-17(24-25-22)9-10-18(26(27)28)21(20)31-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,23,24,25)
InChIKeySVBPHVCYRWHNFP-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.89
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine

N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine (PubChem CID 11374509) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine
PubChem CID11374509
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine
SMILESCOc1ccc(OC)c(CNc2n[nH]c3ccc([N+](=O)[O-])c(Oc4ccccc4)c23)c1
InChIInChI=1S/C22H20N4O5/c1-29-16-8-11-19(30-2)14(12-16)13-23-22-20-17(24-25-22)9-10-18(26(27)28)21(20)31-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,23,24,25)
InChIKeySVBPHVCYRWHNFP-UHFFFAOYSA-N
XLogP4.89
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
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 N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine (CID 11374509) is N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine is COc1ccc(OC)c(CNc2n[nH]c3ccc([N+](=O)[O-])c(Oc4ccccc4)c23)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine?
The InChIKey is SVBPHVCYRWHNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-29-16-8-11-19(30-2)14(12-16)13-23-22-20-17(24-25-22)9-10-18(26(27)28)21(20)31-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,23,24,25).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine?
N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine has a molecular weight of 420.43 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-5-nitro-4-phenoxy-1H-indazol-3-amine is sourced from PubChem (CID 11374509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).