(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H19N3O4 — CID 99946872

IUPAC(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccccc3)C[C@@H]21
InChIInChI=1S/C23H19N3O4/c1-29-21-9-5-8-18-20-14-19(15-6-3-2-4-7-15)24-25(20)23(30-22(18)21)16-10-12-17(13-11-16)26(27)28/h2-13,20,23H,14H2,1H3/t20-,23-/m0/s1
InChIKeyCWRAWRAZZSEDNZ-REWPJTCUSA-N
MW401.42 g/mol
LogP4.85
Rot. Bonds4

About (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 99946872) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID99946872
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccccc3)C[C@@H]21
InChIInChI=1S/C23H19N3O4/c1-29-21-9-5-8-18-20-14-19(15-6-3-2-4-7-15)24-25(20)23(30-22(18)21)16-10-12-17(13-11-16)26(27)28/h2-13,20,23H,14H2,1H3/t20-,23-/m0/s1
InChIKeyCWRAWRAZZSEDNZ-REWPJTCUSA-N
XLogP4.85
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957759
(5S,10bS)-7-methoxy-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167345
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975
(5S,10bS)-7-methoxy-2-phenyl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7493635
(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838700
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896
(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837280
(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7459043
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
(5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51463528
7-methoxy-5-(3-methoxy-4-phenylmethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3842591
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 99946872) is (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc2c1O[C@@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccccc3)C[C@@H]21.
What is the InChIKey of (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CWRAWRAZZSEDNZ-REWPJTCUSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-21-9-5-8-18-20-14-19(15-6-3-2-4-7-15)24-25(20)23(30-22(18)21)16-10-12-17(13-11-16)26(27)28/h2-13,20,23H,14H2,1H3/t20-,23-/m0/s1.
What are the key properties of (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 401.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 99946872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).