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

C20H15N3O4 — CID 7160039

IUPAC(5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESO=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN32)c1
InChIInChI=1S/C20H15N3O4/c24-23(25)14-6-3-5-13(11-14)20-22-17(15-7-1-2-8-18(15)27-20)12-16(21-22)19-9-4-10-26-19/h1-11,17,20H,12H2/t17-,20+/m1/s1
InChIKeyKGIQKKZYZJTEHB-XLIONFOSSA-N
MW361.36 g/mol
LogP4.43
Rot. Bonds3

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

(5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7160039) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7160039
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name(5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESO=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN32)c1
InChIInChI=1S/C20H15N3O4/c24-23(25)14-6-3-5-13(11-14)20-22-17(15-7-1-2-8-18(15)27-20)12-16(21-22)19-9-4-10-26-19/h1-11,17,20H,12H2/t17-,20+/m1/s1
InChIKeyKGIQKKZYZJTEHB-XLIONFOSSA-N
XLogP4.43
TPSA81.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.43
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

(5R,10bS)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555152
(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7157971
(5R,10bR)-5-(3-fluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42335676
(5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277104
(5S,10bR)-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574506
(5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40925320
(5R,10bS)-5-(4-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555143
N-[3-[(5R,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
CID 41030554
N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
CID 98309131
2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5068437
(5R,10bS)-5-(2-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555157
(5R,10bS)-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7120190

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7160039) is (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN32)c1.
What is the InChIKey of (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is KGIQKKZYZJTEHB-XLIONFOSSA-N. The full InChI is InChI=1S/C20H15N3O4/c24-23(25)14-6-3-5-13(11-14)20-22-17(15-7-1-2-8-18(15)27-20)12-16(21-22)19-9-4-10-26-19/h1-11,17,20H,12H2/t17-,20+/m1/s1.
What are the key properties of (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 361.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7160039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).