4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide

C26H18N8O2 — CID 58301165

IUPAC4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide
SMILES[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(OC)c(C(=O)Nc2ccccc2)cc2ccccc12
InChIInChI=1S/C26H18N8O2/c1-27-21-16-30-34(26-28-13-8-14-29-26)24(21)33-32-22-19-12-7-6-9-17(19)15-20(23(22)36-2)25(35)31-18-10-4-3-5-11-18/h3-16H,2H3,(H,31,35)/b33-32+
InChIKeyVDMVDXXIPUSUKK-ULIFNZDWSA-N
MW474.48 g/mol
LogP6.04
Rot. Bonds6

About 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide

4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide (PubChem CID 58301165) has the molecular formula C26H18N8O2 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide
PubChem CID58301165
Molecular FormulaC26H18N8O2
Molecular Weight474.48 g/mol
Exact Mass474.16
IUPAC Name4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide
SMILES[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(OC)c(C(=O)Nc2ccccc2)cc2ccccc12
InChIInChI=1S/C26H18N8O2/c1-27-21-16-30-34(26-28-13-8-14-29-26)24(21)33-32-22-19-12-7-6-9-17(19)15-20(23(22)36-2)25(35)31-18-10-4-3-5-11-18/h3-16H,2H3,(H,31,35)/b33-32+
InChIKeyVDMVDXXIPUSUKK-ULIFNZDWSA-N
XLogP6.04
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide?
The IUPAC name of 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide (CID 58301165) is 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide.
What is the SMILES notation for 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide?
The canonical SMILES for 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide is [C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(OC)c(C(=O)Nc2ccccc2)cc2ccccc12.
What is the InChIKey of 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide?
The InChIKey is VDMVDXXIPUSUKK-ULIFNZDWSA-N. The full InChI is InChI=1S/C26H18N8O2/c1-27-21-16-30-34(26-28-13-8-14-29-26)24(21)33-32-22-19-12-7-6-9-17(19)15-20(23(22)36-2)25(35)31-18-10-4-3-5-11-18/h3-16H,2H3,(H,31,35)/b33-32+.
What are the key properties of 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide?
4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide has a molecular weight of 474.48 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-methoxy-N-phenylnaphthalene-2-carboxamide is sourced from PubChem (CID 58301165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).