6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole

C16H13FN2O — CID 68593869

IUPAC6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole
SMILESFc1cccc2c1OCC1C2=NNC1c1ccccc1
InChIInChI=1S/C16H13FN2O/c17-13-8-4-7-11-15-12(9-20-16(11)13)14(18-19-15)10-5-2-1-3-6-10/h1-8,12,14,18H,9H2
InChIKeyUDPWIAPTXHUJSD-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.88
Rot. Bonds1

About 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole

6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole (PubChem CID 68593869) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole.

Molecular Properties

Compound Name6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole
PubChem CID68593869
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole
SMILESFc1cccc2c1OCC1C2=NNC1c1ccccc1
InChIInChI=1S/C16H13FN2O/c17-13-8-4-7-11-15-12(9-20-16(11)13)14(18-19-15)10-5-2-1-3-6-10/h1-8,12,14,18H,9H2
InChIKeyUDPWIAPTXHUJSD-UHFFFAOYSA-N
XLogP2.88
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole?
The IUPAC name of 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole (CID 68593869) is 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole.
What is the SMILES notation for 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole?
The canonical SMILES for 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole is Fc1cccc2c1OCC1C2=NNC1c1ccccc1.
What is the InChIKey of 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole?
The InChIKey is UDPWIAPTXHUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c17-13-8-4-7-11-15-12(9-20-16(11)13)14(18-19-15)10-5-2-1-3-6-10/h1-8,12,14,18H,9H2.
What are the key properties of 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole?
6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole has a molecular weight of 268.29 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-phenyl-2,3,3a,4-tetrahydrochromeno[4,3-c]pyrazole is sourced from PubChem (CID 68593869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).