2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol

C23H18N2O — CID 71718540

IUPAC2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol
SMILESOc1ccccc1[C@@H]1CC(c2c3ccccc3cc3ccccc23)=NN1
InChIInChI=1S/C23H18N2O/c26-22-12-6-5-11-19(22)20-14-21(25-24-20)23-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)23/h1-13,20,24,26H,14H2/t20-/m0/s1
InChIKeyJXDBUOPWCXRJKN-FQEVSTJZSA-N
MW338.41 g/mol
LogP5.14
Rot. Bonds2

About 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol

2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol (PubChem CID 71718540) has the molecular formula C23H18N2O and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol
PubChem CID71718540
Molecular FormulaC23H18N2O
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol
SMILESOc1ccccc1[C@@H]1CC(c2c3ccccc3cc3ccccc23)=NN1
InChIInChI=1S/C23H18N2O/c26-22-12-6-5-11-19(22)20-14-21(25-24-20)23-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)23/h1-13,20,24,26H,14H2/t20-/m0/s1
InChIKeyJXDBUOPWCXRJKN-FQEVSTJZSA-N
XLogP5.14
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The IUPAC name of 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol (CID 71718540) is 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol is Oc1ccccc1[C@@H]1CC(c2c3ccccc3cc3ccccc23)=NN1.
What is the InChIKey of 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The InChIKey is JXDBUOPWCXRJKN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18N2O/c26-22-12-6-5-11-19(22)20-14-21(25-24-20)23-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)23/h1-13,20,24,26H,14H2/t20-/m0/s1.
What are the key properties of 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol?
2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol has a molecular weight of 338.41 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 71718540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).