1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine

C31H23N3 — CID 132814570

IUPAC1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine
SMILESCc1ccc(-c2cc(N=Cc3c4ccccc4cc4ccccc34)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C31H23N3/c1-22-15-17-23(18-16-22)30-20-31(34(33-30)26-11-3-2-4-12-26)32-21-29-27-13-7-5-9-24(27)19-25-10-6-8-14-28(25)29/h2-21H,1H3
InChIKeyFNMUWAZQHKEMMJ-UHFFFAOYSA-N
MW437.55 g/mol
LogP7.90
Rot. Bonds4

About 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine

1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine (PubChem CID 132814570) has the molecular formula C31H23N3 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine.

Molecular Properties

Compound Name1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine
PubChem CID132814570
Molecular FormulaC31H23N3
Molecular Weight437.55 g/mol
Exact Mass437.19
IUPAC Name1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine
SMILESCc1ccc(-c2cc(N=Cc3c4ccccc4cc4ccccc34)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C31H23N3/c1-22-15-17-23(18-16-22)30-20-31(34(33-30)26-11-3-2-4-12-26)32-21-29-27-13-7-5-9-24(27)19-25-10-6-8-14-28(25)29/h2-21H,1H3
InChIKeyFNMUWAZQHKEMMJ-UHFFFAOYSA-N
XLogP7.90
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine?
The IUPAC name of 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine (CID 132814570) is 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine.
What is the SMILES notation for 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine?
The canonical SMILES for 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine is Cc1ccc(-c2cc(N=Cc3c4ccccc4cc4ccccc34)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine?
The InChIKey is FNMUWAZQHKEMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3/c1-22-15-17-23(18-16-22)30-20-31(34(33-30)26-11-3-2-4-12-26)32-21-29-27-13-7-5-9-24(27)19-25-10-6-8-14-28(25)29/h2-21H,1H3.
What are the key properties of 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine?
1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine has a molecular weight of 437.55 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]methanimine is sourced from PubChem (CID 132814570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).