(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H21N3O5 — CID 92837280

IUPAC(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C24H21N3O5/c1-30-22-12-9-16(13-23(22)31-2)19-14-20-18-5-3-4-6-21(18)32-24(26(20)25-19)15-7-10-17(11-8-15)27(28)29/h3-13,20,24H,14H2,1-2H3/t20-,24-/m1/s1
InChIKeyRVTLAANSORGHHA-HYBUGGRVSA-N
MW431.45 g/mol
LogP4.85
Rot. Bonds5

About (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837280) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837280
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C24H21N3O5/c1-30-22-12-9-16(13-23(22)31-2)19-14-20-18-5-3-4-6-21(18)32-24(26(20)25-19)15-7-10-17(11-8-15)27(28)29/h3-13,20,24H,14H2,1-2H3/t20-,24-/m1/s1
InChIKeyRVTLAANSORGHHA-HYBUGGRVSA-N
XLogP4.85
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,10bS)-5-(2-chloro-5-nitrophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41034100
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3753595
(5S,10bR)-2-(3,4-dimethoxyphenyl)-9-nitro-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124720419
(5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643919
2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3333127
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98357054
5-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5160682
(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999827
(5S,10bS)-2-(4-ethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124835227
(5R,10bR)-5-(3,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277084
(5S,10bS)-5-(4-butoxyphenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830853
2-(3,4-dimethoxyphenyl)-8-[3-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl]-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 126576566

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837280) is (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RVTLAANSORGHHA-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-30-22-12-9-16(13-23(22)31-2)19-14-20-18-5-3-4-6-21(18)32-24(26(20)25-19)15-7-10-17(11-8-15)27(28)29/h3-13,20,24H,14H2,1-2H3/t20-,24-/m1/s1.
What are the key properties of (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 431.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).