4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

C17H18N2O3 — CID 5133403

IUPAC4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCOc1ccc(C2CC(c3ccc(O)cc3)=NN2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-21-16-8-5-12(9-17(16)22-2)15-10-14(18-19-15)11-3-6-13(20)7-4-11/h3-9,15,19-20H,10H2,1-2H3
InChIKeyXQRNSOVIBVNYGU-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.85
Rot. Bonds4

About 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (PubChem CID 5133403) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
PubChem CID5133403
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCOc1ccc(C2CC(c3ccc(O)cc3)=NN2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-21-16-8-5-12(9-17(16)22-2)15-10-14(18-19-15)11-3-6-13(20)7-4-11/h3-9,15,19-20H,10H2,1-2H3
InChIKeyXQRNSOVIBVNYGU-UHFFFAOYSA-N
XLogP2.85
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (CID 5133403) is 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is COc1ccc(C2CC(c3ccc(O)cc3)=NN2)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The InChIKey is XQRNSOVIBVNYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-16-8-5-12(9-17(16)22-2)15-10-14(18-19-15)11-3-6-13(20)7-4-11/h3-9,15,19-20H,10H2,1-2H3.
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol has a molecular weight of 298.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 5133403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).