N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine

C18H16N6O4 — CID 167462480

IUPACN-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine
SMILESCn1cc([N+](=O)[O-])c(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)cn2)n1
InChIInChI=1S/C18H16N6O4/c1-23-9-11(24(25)26)17(22-23)21-14-7-20-15(8-19-14)28-13-4-2-3-12-16(13)18(5-6-18)10-27-12/h2-4,7-9H,5-6,10H2,1H3,(H,19,21,22)
InChIKeyPBKFDGMMJVCZNB-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.08
Rot. Bonds5

About N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine

N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine (PubChem CID 167462480) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine.

Molecular Properties

Compound NameN-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine
PubChem CID167462480
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC NameN-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine
SMILESCn1cc([N+](=O)[O-])c(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)cn2)n1
InChIInChI=1S/C18H16N6O4/c1-23-9-11(24(25)26)17(22-23)21-14-7-20-15(8-19-14)28-13-4-2-3-12-16(13)18(5-6-18)10-27-12/h2-4,7-9H,5-6,10H2,1H3,(H,19,21,22)
InChIKeyPBKFDGMMJVCZNB-UHFFFAOYSA-N
XLogP3.08
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.08
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-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine?
The IUPAC name of N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine (CID 167462480) is N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine.
What is the SMILES notation for N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine?
The canonical SMILES for N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine is Cn1cc([N+](=O)[O-])c(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)cn2)n1.
What is the InChIKey of N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine?
The InChIKey is PBKFDGMMJVCZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-23-9-11(24(25)26)17(22-23)21-14-7-20-15(8-19-14)28-13-4-2-3-12-16(13)18(5-6-18)10-27-12/h2-4,7-9H,5-6,10H2,1H3,(H,19,21,22).
What are the key properties of N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine?
N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine has a molecular weight of 380.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine is sourced from PubChem (CID 167462480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).