5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H15N3O3S — CID 633185

IUPAC5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESO=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)s1
InChIInChI=1S/C20H15N3O3S/c24-23(25)19-11-10-18(27-19)20-22-16(14-8-4-5-9-17(14)26-20)12-15(21-22)13-6-2-1-3-7-13/h1-11,16,20H,12H2
InChIKeyMRNCMPNIQHLSNF-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.90
Rot. Bonds3

About 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 633185) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID633185
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESO=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)s1
InChIInChI=1S/C20H15N3O3S/c24-23(25)19-11-10-18(27-19)20-22-16(14-8-4-5-9-17(14)26-20)12-15(21-22)13-6-2-1-3-7-13/h1-11,16,20H,12H2
InChIKeyMRNCMPNIQHLSNF-UHFFFAOYSA-N
XLogP4.90
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 633185) is 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)s1.
What is the InChIKey of 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MRNCMPNIQHLSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c24-23(25)19-11-10-18(27-19)20-22-16(14-8-4-5-9-17(14)26-20)12-15(21-22)13-6-2-1-3-7-13/h1-11,16,20H,12H2.
What are the key properties of 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 377.43 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitrothiophen-2-yl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 633185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).