2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C19H20N2O2 — CID 136877872

IUPAC2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCC(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3O)=NN21
InChIInChI=1S/C19H20N2O2/c1-12(2)19-21-16(14-8-4-6-10-18(14)23-19)11-15(20-21)13-7-3-5-9-17(13)22/h3-10,12,16,19,22H,11H2,1-2H3/t16-,19+/m1/s1
InChIKeyUEJZBOXQVUOYRE-APWZRJJASA-N
MW308.38 g/mol
LogP3.92
Rot. Bonds2

About 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136877872) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136877872
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCC(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3O)=NN21
InChIInChI=1S/C19H20N2O2/c1-12(2)19-21-16(14-8-4-6-10-18(14)23-19)11-15(20-21)13-7-3-5-9-17(13)22/h3-10,12,16,19,22H,11H2,1-2H3/t16-,19+/m1/s1
InChIKeyUEJZBOXQVUOYRE-APWZRJJASA-N
XLogP3.92
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,10bS)-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7108597
2-[(5R,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753482
2-(4-bromophenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4156556
(5S,10bR)-2-(4-ethylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823259
2-naphthalen-2-yl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3333129
2-[(5S,10bS)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753368
2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698584
4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686108
2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877906
2-[(5R,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877898
2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877897
2-[5-(1,3-benzodioxol-5-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135760440

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136877872) is 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is CC(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3O)=NN21.
What is the InChIKey of 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is UEJZBOXQVUOYRE-APWZRJJASA-N. The full InChI is InChI=1S/C19H20N2O2/c1-12(2)19-21-16(14-8-4-6-10-18(14)23-19)11-15(20-21)13-7-3-5-9-17(13)22/h3-10,12,16,19,22H,11H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 308.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136877872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).