3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C17H13ClFN3O — CID 134202315

IUPAC3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESFc1ccc(-c2nn3c(c2-c2ccnc(Cl)c2)COCC3)cc1
InChIInChI=1S/C17H13ClFN3O/c18-15-9-12(5-6-20-15)16-14-10-23-8-7-22(14)21-17(16)11-1-3-13(19)4-2-11/h1-6,9H,7-8,10H2
InChIKeyHRPWZPCHLZWBED-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.93
Rot. Bonds2

About 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 134202315) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID134202315
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESFc1ccc(-c2nn3c(c2-c2ccnc(Cl)c2)COCC3)cc1
InChIInChI=1S/C17H13ClFN3O/c18-15-9-12(5-6-20-15)16-14-10-23-8-7-22(14)21-17(16)11-1-3-13(19)4-2-11/h1-6,9H,7-8,10H2
InChIKeyHRPWZPCHLZWBED-UHFFFAOYSA-N
XLogP3.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 134202315) is 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is Fc1ccc(-c2nn3c(c2-c2ccnc(Cl)c2)COCC3)cc1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is HRPWZPCHLZWBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c18-15-9-12(5-6-20-15)16-14-10-23-8-7-22(14)21-17(16)11-1-3-13(19)4-2-11/h1-6,9H,7-8,10H2.
What are the key properties of 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 329.76 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 134202315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).