ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate

C19H15FN2O3 — CID 56838398

IUPACethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)c1nn2c(c1-c1ccc(F)cc1)COc1ccccc1-2
InChIInChI=1S/C19H15FN2O3/c1-2-24-19(23)18-17(12-7-9-13(20)10-8-12)15-11-25-16-6-4-3-5-14(16)22(15)21-18/h3-10H,2,11H2,1H3
InChIKeyAUFCQZYFSFSGKE-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.75
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate

ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate (PubChem CID 56838398) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate
PubChem CID56838398
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Nameethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate
SMILESCCOC(=O)c1nn2c(c1-c1ccc(F)cc1)COc1ccccc1-2
InChIInChI=1S/C19H15FN2O3/c1-2-24-19(23)18-17(12-7-9-13(20)10-8-12)15-11-25-16-6-4-3-5-14(16)22(15)21-18/h3-10H,2,11H2,1H3
InChIKeyAUFCQZYFSFSGKE-UHFFFAOYSA-N
XLogP3.75
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate (CID 56838398) is ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate is CCOC(=O)c1nn2c(c1-c1ccc(F)cc1)COc1ccccc1-2.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate?
The InChIKey is AUFCQZYFSFSGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-2-24-19(23)18-17(12-7-9-13(20)10-8-12)15-11-25-16-6-4-3-5-14(16)22(15)21-18/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate?
ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate has a molecular weight of 338.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate is sourced from PubChem (CID 56838398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).