2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C19H19BrN2O2S — CID 136877950

IUPAC2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCSCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3O)=NN21
InChIInChI=1S/C19H19BrN2O2S/c1-25-9-8-19-22-16(14-10-12(20)6-7-18(14)24-19)11-15(21-22)13-4-2-3-5-17(13)23/h2-7,10,16,19,23H,8-9,11H2,1H3/t16-,19-/m1/s1
InChIKeyRYDDNYWIHNPELM-VQIMIIECSA-N
MW419.34 g/mol
LogP4.78
Rot. Bonds4

About 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136877950) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136877950
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCSCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3O)=NN21
InChIInChI=1S/C19H19BrN2O2S/c1-25-9-8-19-22-16(14-10-12(20)6-7-18(14)24-19)11-15(21-22)13-4-2-3-5-17(13)23/h2-7,10,16,19,23H,8-9,11H2,1H3/t16-,19-/m1/s1
InChIKeyRYDDNYWIHNPELM-VQIMIIECSA-N
XLogP4.78
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698612
2-[(5R,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135901315
2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698614
9-bromo-5-ethyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3281660
(5R,10bS)-9-bromo-2-(4-methylphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387250
(5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7518953
2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136753495
2-[(5S,10bR)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877872
2-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901163
6-[(5S,10bS)-9-bromo-2-naphthalen-1-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 98309883
(5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387135
2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 135760473

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136877950) is 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is CSCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3O)=NN21.
What is the InChIKey of 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is RYDDNYWIHNPELM-VQIMIIECSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-25-9-8-19-22-16(14-10-12(20)6-7-18(14)24-19)11-15(21-22)13-4-2-3-5-17(13)23/h2-7,10,16,19,23H,8-9,11H2,1H3/t16-,19-/m1/s1.
What are the key properties of 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 419.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136877950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).