iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine

C19H19FeN5O2 — CID 175845402

IUPACiron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2ccc(Oc3cccc4c3C3(CC3)CO4)nc2)n1.[Fe]
InChIInChI=1S/C19H19N5O2.Fe/c1-24-10-13(20)18(23-24)22-12-5-6-16(21-9-12)26-15-4-2-3-14-17(15)19(7-8-19)11-25-14;/h2-6,9-10H,7-8,11,20H2,1H3,(H,22,23);
InChIKeyRJFDGTFSLSCIFX-UHFFFAOYSA-N
MW405.24 g/mol
LogP3.35
Rot. Bonds4

About iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine

iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine (PubChem CID 175845402) has the molecular formula C19H19FeN5O2 and a molecular weight of 405.24 g/mol. Its IUPAC name is iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine.

Molecular Properties

Compound Nameiron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine
PubChem CID175845402
Molecular FormulaC19H19FeN5O2
Molecular Weight405.24 g/mol
Exact Mass405.09
IUPAC Nameiron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2ccc(Oc3cccc4c3C3(CC3)CO4)nc2)n1.[Fe]
InChIInChI=1S/C19H19N5O2.Fe/c1-24-10-13(20)18(23-24)22-12-5-6-16(21-9-12)26-15-4-2-3-14-17(15)19(7-8-19)11-25-14;/h2-6,9-10H,7-8,11,20H2,1H3,(H,22,23);
InChIKeyRJFDGTFSLSCIFX-UHFFFAOYSA-N
XLogP3.35
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine?
The IUPAC name of iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine (CID 175845402) is iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine.
What is the SMILES notation for iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine?
The canonical SMILES for iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine is Cn1cc(N)c(Nc2ccc(Oc3cccc4c3C3(CC3)CO4)nc2)n1.[Fe].
What is the InChIKey of iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine?
The InChIKey is RJFDGTFSLSCIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.Fe/c1-24-10-13(20)18(23-24)22-12-5-6-16(21-9-12)26-15-4-2-3-14-17(15)19(7-8-19)11-25-14;/h2-6,9-10H,7-8,11,20H2,1H3,(H,22,23);.
What are the key properties of iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine?
iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine has a molecular weight of 405.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine is sourced from PubChem (CID 175845402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).