4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol

C21H17ClN2O3S — CID 135760526

About 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol

4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol (PubChem CID 135760526) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol.

Molecular Properties

• Compound Name: 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
• PubChem CID: 135760526
• Molecular Formula: C21H17ClN2O3S
• Molecular Weight: 412.90 g/mol
• Exact Mass: 412.06
• IUPAC Name: 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
• SMILES: COc1cccc2c1OC(c1ccsc1)N1N=C(c3cc(Cl)ccc3O)CC21
• InChI: InChI=1S/C21H17ClN2O3S/c1-26-19-4-2-3-14-17-10-16(15-9-13(22)5-6-18(15)25)23-24(17)21(27-20(14)19)12-7-8-28-11-12/h2-9,11,17,21,25H,10H2,1H3
• InChIKey: NISITWDMQGXPRL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.90
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol?

The IUPAC name of 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol (CID 135760526) is 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol.

What is the SMILES notation for 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol?

The canonical SMILES for 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol is COc1cccc2c1OC(c1ccsc1)N1N=C(c3cc(Cl)ccc3O)CC21.

What is the InChIKey of 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol?

The InChIKey is NISITWDMQGXPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-26-19-4-2-3-14-17-10-16(15-9-13(22)5-6-18(15)25)23-24(17)21(27-20(14)19)12-7-8-28-11-12/h2-9,11,17,21,25H,10H2,1H3.

What are the key properties of 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol?

4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol has a molecular weight of 412.90 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol is sourced from PubChem (CID 135760526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).