2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol

C16H15ClN2O2 — CID 136670257

IUPAC2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C16H15ClN2O2/c1-21-12-6-7-16(20)13(8-12)15-9-14(18-19-15)10-2-4-11(17)5-3-10/h2-8,14,18,20H,9H2,1H3/t14-/m0/s1
InChIKeyQHIOSDYSURDXJN-AWEZNQCLSA-N
MW302.76 g/mol
LogP3.49
Rot. Bonds3

About 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol

2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol (PubChem CID 136670257) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol
PubChem CID136670257
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C16H15ClN2O2/c1-21-12-6-7-16(20)13(8-12)15-9-14(18-19-15)10-2-4-11(17)5-3-10/h2-8,14,18,20H,9H2,1H3/t14-/m0/s1
InChIKeyQHIOSDYSURDXJN-AWEZNQCLSA-N
XLogP3.49
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol?
The IUPAC name of 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol (CID 136670257) is 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol.
What is the SMILES notation for 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol?
The canonical SMILES for 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol is COc1ccc(O)c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol?
The InChIKey is QHIOSDYSURDXJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-21-12-6-7-16(20)13(8-12)15-9-14(18-19-15)10-2-4-11(17)5-3-10/h2-8,14,18,20H,9H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol?
2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol has a molecular weight of 302.76 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methoxyphenol is sourced from PubChem (CID 136670257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).