(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H17N3O3 — CID 7157971

IUPAC(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESO=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c1
InChIInChI=1S/C22H17N3O3/c26-25(27)17-10-6-9-16(13-17)22-24-20(18-11-4-5-12-21(18)28-22)14-19(23-24)15-7-2-1-3-8-15/h1-13,20,22H,14H2/t20-,22+/m1/s1
InChIKeyXDCKXQFMERWWFC-IRLDBZIGSA-N
MW371.40 g/mol
LogP4.84
Rot. Bonds3

About (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7157971) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7157971
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESO=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c1
InChIInChI=1S/C22H17N3O3/c26-25(27)17-10-6-9-16(13-17)22-24-20(18-11-4-5-12-21(18)28-22)14-19(23-24)15-7-2-1-3-8-15/h1-13,20,22H,14H2/t20-,22+/m1/s1
InChIKeyXDCKXQFMERWWFC-IRLDBZIGSA-N
XLogP4.84
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7160039
(5R,10bS)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555152
(5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40925320
N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
CID 98309131
N-[3-[(5R,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
CID 41030554
(5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277104
(5R,10bS)-5-(3-chlorophenyl)-9-nitro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907240
(5S,10bR)-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574506
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
(5R,10bR)-7,9-dibromo-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98141847
5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5109907
9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5062761

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7157971) is (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c1.
What is the InChIKey of (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XDCKXQFMERWWFC-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-25(27)17-10-6-9-16(13-17)22-24-20(18-11-4-5-12-21(18)28-22)14-19(23-24)15-7-2-1-3-8-15/h1-13,20,22H,14H2/t20-,22+/m1/s1.
What are the key properties of (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 371.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7157971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).