4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine

C25H18N6O2 — CID 164612597

IUPAC4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H18N6O2/c26-25-27-22(17-7-3-1-4-8-17)15-23(28-25)21-16-30(19-9-5-2-6-10-19)29-24(21)18-11-13-20(14-12-18)31(32)33/h1-16H,(H2,26,27,28)
InChIKeyBXLSZJMOLBWQRS-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.15
Rot. Bonds5

About 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine

4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine (PubChem CID 164612597) has the molecular formula C25H18N6O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine
PubChem CID164612597
Molecular FormulaC25H18N6O2
Molecular Weight434.46 g/mol
Exact Mass434.15
IUPAC Name4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H18N6O2/c26-25-27-22(17-7-3-1-4-8-17)15-23(28-25)21-16-30(19-9-5-2-6-10-19)29-24(21)18-11-13-20(14-12-18)31(32)33/h1-16H,(H2,26,27,28)
InChIKeyBXLSZJMOLBWQRS-UHFFFAOYSA-N
XLogP5.15
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine?
The IUPAC name of 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine (CID 164612597) is 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine is Nc1nc(-c2ccccc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine?
The InChIKey is BXLSZJMOLBWQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2/c26-25-27-22(17-7-3-1-4-8-17)15-23(28-25)21-16-30(19-9-5-2-6-10-19)29-24(21)18-11-13-20(14-12-18)31(32)33/h1-16H,(H2,26,27,28).
What are the key properties of 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine?
4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine has a molecular weight of 434.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 164612597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).