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

C29H18N10O2 — CID 58330850

IUPAC3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide
SMILES[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1cc2ccccc2c(C(=O)Nc2ccccc2)c1Oc1ncccn1
InChIInChI=1S/C29H18N10O2/c1-30-23-18-35-39(28-31-13-7-14-32-28)26(23)38-37-22-17-19-9-5-6-12-21(19)24(25(22)41-29-33-15-8-16-34-29)27(40)36-20-10-3-2-4-11-20/h2-18H,(H,36,40)/b38-37+
InChIKeyNCGDFWUXRYGMST-HEFFKOSUSA-N
MW538.53 g/mol
LogP6.62
Rot. Bonds7

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

3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide (PubChem CID 58330850) has the molecular formula C29H18N10O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide
PubChem CID58330850
Molecular FormulaC29H18N10O2
Molecular Weight538.53 g/mol
Exact Mass538.16
IUPAC Name3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide
SMILES[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1cc2ccccc2c(C(=O)Nc2ccccc2)c1Oc1ncccn1
InChIInChI=1S/C29H18N10O2/c1-30-23-18-35-39(28-31-13-7-14-32-28)26(23)38-37-22-17-19-9-5-6-12-21(19)24(25(22)41-29-33-15-8-16-34-29)27(40)36-20-10-3-2-4-11-20/h2-18H,(H,36,40)/b38-37+
InChIKeyNCGDFWUXRYGMST-HEFFKOSUSA-N
XLogP6.62
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide?
The IUPAC name of 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide (CID 58330850) is 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide.
What is the SMILES notation for 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide?
The canonical SMILES for 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide is [C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1cc2ccccc2c(C(=O)Nc2ccccc2)c1Oc1ncccn1.
What is the InChIKey of 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide?
The InChIKey is NCGDFWUXRYGMST-HEFFKOSUSA-N. The full InChI is InChI=1S/C29H18N10O2/c1-30-23-18-35-39(28-31-13-7-14-32-28)26(23)38-37-22-17-19-9-5-6-12-21(19)24(25(22)41-29-33-15-8-16-34-29)27(40)36-20-10-3-2-4-11-20/h2-18H,(H,36,40)/b38-37+.
What are the key properties of 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide?
3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-phenyl-2-pyrimidin-2-yloxynaphthalene-1-carboxamide is sourced from PubChem (CID 58330850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).