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

C23H17ClN2 — CID 91932392

IUPAC3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole
SMILESClc1ccc(C2CC(c3c4ccccc4cc4ccccc34)N=N2)cc1
InChIInChI=1S/C23H17ClN2/c24-18-11-9-15(10-12-18)21-14-22(26-25-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22H,14H2
InChIKeyJNXFFUXXCQXBBG-UHFFFAOYSA-N
MW356.86 g/mol
LogP7.28
Rot. Bonds2

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

3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole (PubChem CID 91932392) has the molecular formula C23H17ClN2 and a molecular weight of 356.86 g/mol. Its IUPAC name is 3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole.

Molecular Properties

Compound Name3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole
PubChem CID91932392
Molecular FormulaC23H17ClN2
Molecular Weight356.86 g/mol
Exact Mass356.11
IUPAC Name3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole
SMILESClc1ccc(C2CC(c3c4ccccc4cc4ccccc34)N=N2)cc1
InChIInChI=1S/C23H17ClN2/c24-18-11-9-15(10-12-18)21-14-22(26-25-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22H,14H2
InChIKeyJNXFFUXXCQXBBG-UHFFFAOYSA-N
XLogP7.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.86
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorophenyl)-4,5-dihydro-3H-pyrazole?
The IUPAC name of 3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole (CID 91932392) is 3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole.
What is the SMILES notation for 3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole?
The canonical SMILES for 3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole is Clc1ccc(C2CC(c3c4ccccc4cc4ccccc34)N=N2)cc1.
What is the InChIKey of 3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole?
The InChIKey is JNXFFUXXCQXBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2/c24-18-11-9-15(10-12-18)21-14-22(26-25-21)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-13,21-22H,14H2.
What are the key properties of 3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole?
3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole has a molecular weight of 356.86 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-5-(4-chlorophenyl)-4,5-dihydro-3H-pyrazole is sourced from PubChem (CID 91932392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).