2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol

C17H18N2O3 — CID 91896144

IUPAC2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol
SMILESCOc1ccc(C2CC(c3ccccc3O)N=N2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-21-16-8-7-11(9-17(16)22-2)13-10-14(19-18-13)12-5-3-4-6-15(12)20/h3-9,13-14,20H,10H2,1-2H3
InChIKeyISBPSOSFHZEDOT-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.05
Rot. Bonds4

About 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol

2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol (PubChem CID 91896144) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol
PubChem CID91896144
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol
SMILESCOc1ccc(C2CC(c3ccccc3O)N=N2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-21-16-8-7-11(9-17(16)22-2)13-10-14(19-18-13)12-5-3-4-6-15(12)20/h3-9,13-14,20H,10H2,1-2H3
InChIKeyISBPSOSFHZEDOT-UHFFFAOYSA-N
XLogP4.05
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 67741976
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(2S,4S)-2-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-4-ol
CID 124841871
2-[2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 15996987
2-[(2R,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485497
2-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 75539209
(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 42054648
5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102353917
2-chloro-4-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)pyrrolidine
CID 139798872
2-methoxy-4-(2-methyl-3,4-dihydro-2H-chromen-4-yl)phenol
CID 134866971
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
(2S,3S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 10358378

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol (CID 91896144) is 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol is COc1ccc(C2CC(c3ccccc3O)N=N2)cc1OC.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol?
The InChIKey is ISBPSOSFHZEDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-16-8-7-11(9-17(16)22-2)13-10-14(19-18-13)12-5-3-4-6-15(12)20/h3-9,13-14,20H,10H2,1-2H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol?
2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol has a molecular weight of 298.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]phenol is sourced from PubChem (CID 91896144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).