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

C20H21N3O3 — CID 5140842

IUPAC2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)CC1=NN2C(C1)c1ccccc1OC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O3/c1-13(2)11-15-12-18-17-5-3-4-6-19(17)26-20(22(18)21-15)14-7-9-16(10-8-14)23(24)25/h3-10,13,18,20H,11-12H2,1-2H3
InChIKeyKXFJXGLGHUUOGC-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.83
Rot. Bonds4

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

2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5140842) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID5140842
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)CC1=NN2C(C1)c1ccccc1OC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O3/c1-13(2)11-15-12-18-17-5-3-4-6-19(17)26-20(22(18)21-15)14-7-9-16(10-8-14)23(24)25/h3-10,13,18,20H,11-12H2,1-2H3
InChIKeyKXFJXGLGHUUOGC-UHFFFAOYSA-N
XLogP4.83
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.83
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,10bS)-2-(4-ethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124835227
(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
(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837280
(5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277104
(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7157971
(5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11915767
(5S,10bR)-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574506
(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
(5S,10bS)-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7177241
(5S,10bR)-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42579429

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 5140842) is 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)CC1=NN2C(C1)c1ccccc1OC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is KXFJXGLGHUUOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(2)11-15-12-18-17-5-3-4-6-19(17)26-20(22(18)21-15)14-7-9-16(10-8-14)23(24)25/h3-10,13,18,20H,11-12H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 351.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5140842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).