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

C23H18N2O2 — CID 71719147

IUPAC4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)c(O)c1
InChIInChI=1S/C23H18N2O2/c26-16-9-10-19(22(27)12-16)20-13-21(25-24-20)23-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)23/h1-12,20,24,26-27H,13H2/t20-/m0/s1
InChIKeyKPECJCADQDRWRA-FQEVSTJZSA-N
MW354.41 g/mol
LogP4.84
Rot. Bonds2

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

4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol (PubChem CID 71719147) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol
PubChem CID71719147
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)c(O)c1
InChIInChI=1S/C23H18N2O2/c26-16-9-10-19(22(27)12-16)20-13-21(25-24-20)23-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)23/h1-12,20,24,26-27H,13H2/t20-/m0/s1
InChIKeyKPECJCADQDRWRA-FQEVSTJZSA-N
XLogP4.84
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol (CID 71719147) is 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol is Oc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)c(O)c1.
What is the InChIKey of 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol?
The InChIKey is KPECJCADQDRWRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18N2O2/c26-16-9-10-19(22(27)12-16)20-13-21(25-24-20)23-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)23/h1-12,20,24,26-27H,13H2/t20-/m0/s1.
What are the key properties of 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol?
4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol has a molecular weight of 354.41 g/mol, XLogP of 4.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 71719147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).