benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

C21H16FN3O3 — CID 166939622

IUPACbenzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESN#Cc1ccc(-c2nn3c(c2C(=O)OCc2ccccc2)OCCC3)c(F)c1
InChIInChI=1S/C21H16FN3O3/c22-17-11-15(12-23)7-8-16(17)19-18(20-25(24-19)9-4-10-27-20)21(26)28-13-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,13H2
InChIKeyWBWHMYLGIQXACC-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.70
Rot. Bonds4

About benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 166939622) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID166939622
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Namebenzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESN#Cc1ccc(-c2nn3c(c2C(=O)OCc2ccccc2)OCCC3)c(F)c1
InChIInChI=1S/C21H16FN3O3/c22-17-11-15(12-23)7-8-16(17)19-18(20-25(24-19)9-4-10-27-20)21(26)28-13-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,13H2
InChIKeyWBWHMYLGIQXACC-UHFFFAOYSA-N
XLogP3.70
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 166939622) is benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is N#Cc1ccc(-c2nn3c(c2C(=O)OCc2ccccc2)OCCC3)c(F)c1.
What is the InChIKey of benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is WBWHMYLGIQXACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c22-17-11-15(12-23)7-8-16(17)19-18(20-25(24-19)9-4-10-27-20)21(26)28-13-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,13H2.
What are the key properties of benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-cyano-2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 166939622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).