phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone

C24H18N2O — CID 7195847

IUPACphenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
SMILESO=C(C1=NNC[C@@H]1c1ccccc1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C24H18N2O/c27-24(23-22(15-25-26-23)16-6-2-1-3-7-16)19-12-13-21-18(14-19)11-10-17-8-4-5-9-20(17)21/h1-14,22,25H,15H2/t22-/m1/s1
InChIKeyHIFWPYYMOFVYJO-JOCHJYFZSA-N
MW350.42 g/mol
LogP4.92
Rot. Bonds3

About phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone

phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone (PubChem CID 7195847) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Namephenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
PubChem CID7195847
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Namephenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone
SMILESO=C(C1=NNC[C@@H]1c1ccccc1)c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C24H18N2O/c27-24(23-22(15-25-26-23)16-6-2-1-3-7-16)19-12-13-21-18(14-19)11-10-17-8-4-5-9-20(17)21/h1-14,22,25H,15H2/t22-/m1/s1
InChIKeyHIFWPYYMOFVYJO-JOCHJYFZSA-N
XLogP4.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone?
The IUPAC name of phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone (CID 7195847) is phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone?
The canonical SMILES for phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone is O=C(C1=NNC[C@@H]1c1ccccc1)c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone?
The InChIKey is HIFWPYYMOFVYJO-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H18N2O/c27-24(23-22(15-25-26-23)16-6-2-1-3-7-16)19-12-13-21-18(14-19)11-10-17-8-4-5-9-20(17)21/h1-14,22,25H,15H2/t22-/m1/s1.
What are the key properties of phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone?
phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone has a molecular weight of 350.42 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-2-yl-[(4S)-4-phenyl-4,5-dihydro-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 7195847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).