2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

C18H17ClN2O2 — CID 136753630

IUPAC2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
SMILESCC1(C)Oc2ccccc2[C@H]2CC(c3cc(Cl)ccc3O)=NN21
InChIInChI=1S/C18H17ClN2O2/c1-18(2)21-15(12-5-3-4-6-17(12)23-18)10-14(20-21)13-9-11(19)7-8-16(13)22/h3-9,15,22H,10H2,1-2H3/t15-/m1/s1
InChIKeyAMKAQXHHPNEWTJ-OAHLLOKOSA-N
MW328.80 g/mol
LogP4.33
Rot. Bonds1

About 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (PubChem CID 136753630) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
PubChem CID136753630
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
SMILESCC1(C)Oc2ccccc2[C@H]2CC(c3cc(Cl)ccc3O)=NN21
InChIInChI=1S/C18H17ClN2O2/c1-18(2)21-15(12-5-3-4-6-17(12)23-18)10-14(20-21)13-9-11(19)7-8-16(13)22/h3-9,15,22H,10H2,1-2H3/t15-/m1/s1
InChIKeyAMKAQXHHPNEWTJ-OAHLLOKOSA-N
XLogP4.33
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.33
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

2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753620
2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5095100
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 135686106
(10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493915
2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136698631
2-[(5R,10bS)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136698630
2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136877963
2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901148
(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 124815307
ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135901227
ethyl 9-chloro-2-(2-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135656478

Frequently Asked Questions

What is the IUPAC name of 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The IUPAC name of 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (CID 136753630) is 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.
What is the SMILES notation for 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The canonical SMILES for 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is CC1(C)Oc2ccccc2[C@H]2CC(c3cc(Cl)ccc3O)=NN21.
What is the InChIKey of 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
The InChIKey is AMKAQXHHPNEWTJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-18(2)21-15(12-5-3-4-6-17(12)23-18)10-14(20-21)13-9-11(19)7-8-16(13)22/h3-9,15,22H,10H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?
2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol has a molecular weight of 328.80 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is sourced from PubChem (CID 136753630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).