N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine

C26H23N5O5 — CID 167462426

IUPACN-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(Nc3ccc(Oc4cccc5c4C4(CC4)CO5)nc3)n2)cc1
InChIInChI=1S/C26H23N5O5/c1-34-19-8-5-17(6-9-19)14-30-15-20(31(32)33)25(29-30)28-18-7-10-23(27-13-18)36-22-4-2-3-21-24(22)26(11-12-26)16-35-21/h2-10,13,15H,11-12,14,16H2,1H3,(H,28,29)
InChIKeySRNNIMGXABWYHS-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.20
Rot. Bonds8

About N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine

N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine (PubChem CID 167462426) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine.

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine
PubChem CID167462426
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC NameN-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(Nc3ccc(Oc4cccc5c4C4(CC4)CO5)nc3)n2)cc1
InChIInChI=1S/C26H23N5O5/c1-34-19-8-5-17(6-9-19)14-30-15-20(31(32)33)25(29-30)28-18-7-10-23(27-13-18)36-22-4-2-3-21-24(22)26(11-12-26)16-35-21/h2-10,13,15H,11-12,14,16H2,1H3,(H,28,29)
InChIKeySRNNIMGXABWYHS-UHFFFAOYSA-N
XLogP5.20
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine?
The IUPAC name of N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine (CID 167462426) is N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine.
What is the SMILES notation for N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine?
The canonical SMILES for N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine is COc1ccc(Cn2cc([N+](=O)[O-])c(Nc3ccc(Oc4cccc5c4C4(CC4)CO5)nc3)n2)cc1.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine?
The InChIKey is SRNNIMGXABWYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-34-19-8-5-17(6-9-19)14-30-15-20(31(32)33)25(29-30)28-18-7-10-23(27-13-18)36-22-4-2-3-21-24(22)26(11-12-26)16-35-21/h2-10,13,15H,11-12,14,16H2,1H3,(H,28,29).
What are the key properties of N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine?
N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine has a molecular weight of 485.50 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-3-yl]-6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-amine is sourced from PubChem (CID 167462426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).