3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole

C24H20N2O — CID 53248722

IUPAC3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
SMILESCOc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIInChI=1S/C24H20N2O/c1-27-19-12-10-16(11-13-19)22-15-23(26-25-22)24-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)24/h2-14,22,25H,15H2,1H3
InChIKeyJMDNXKAWMPEATG-UHFFFAOYSA-N
MW352.44 g/mol
LogP5.44
Rot. Bonds3

About 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole

3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (PubChem CID 53248722) has the molecular formula C24H20N2O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
PubChem CID53248722
Molecular FormulaC24H20N2O
Molecular Weight352.44 g/mol
Exact Mass352.16
IUPAC Name3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
SMILESCOc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIInChI=1S/C24H20N2O/c1-27-19-12-10-16(11-13-19)22-15-23(26-25-22)24-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)24/h2-14,22,25H,15H2,1H3
InChIKeyJMDNXKAWMPEATG-UHFFFAOYSA-N
XLogP5.44
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole?
The IUPAC name of 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (CID 53248722) is 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole is COc1ccc(C2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1.
What is the InChIKey of 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole?
The InChIKey is JMDNXKAWMPEATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O/c1-27-19-12-10-16(11-13-19)22-15-23(26-25-22)24-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)24/h2-14,22,25H,15H2,1H3.
What are the key properties of 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole?
3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole has a molecular weight of 352.44 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 53248722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).