2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid

C14H13FN2O4 — CID 166939900

IUPAC2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)nn2c1OC(CO)CC2
InChIInChI=1S/C14H13FN2O4/c15-10-4-2-1-3-9(10)12-11(14(19)20)13-17(16-12)6-5-8(7-18)21-13/h1-4,8,18H,5-7H2,(H,19,20)
InChIKeyVVYZHHSLRSMPSW-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.53
Rot. Bonds3

About 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid

2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid (PubChem CID 166939900) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
PubChem CID166939900
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)nn2c1OC(CO)CC2
InChIInChI=1S/C14H13FN2O4/c15-10-4-2-1-3-9(10)12-11(14(19)20)13-17(16-12)6-5-8(7-18)21-13/h1-4,8,18H,5-7H2,(H,19,20)
InChIKeyVVYZHHSLRSMPSW-UHFFFAOYSA-N
XLogP1.53
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid (CID 166939900) is 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid is O=C(O)c1c(-c2ccccc2F)nn2c1OC(CO)CC2.
What is the InChIKey of 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid?
The InChIKey is VVYZHHSLRSMPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c15-10-4-2-1-3-9(10)12-11(14(19)20)13-17(16-12)6-5-8(7-18)21-13/h1-4,8,18H,5-7H2,(H,19,20).
What are the key properties of 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid?
2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylic acid is sourced from PubChem (CID 166939900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).