3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole

C12H11FN2O — CID 166638618

IUPAC3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESFc1ccc(-c2n[nH]c3c2CCOC3)cc1
InChIInChI=1S/C12H11FN2O/c13-9-3-1-8(2-4-9)12-10-5-6-16-7-11(10)14-15-12/h1-4H,5-7H2,(H,14,15)
InChIKeyQBASHJVRHSIFLC-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.29
Rot. Bonds1

About 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole

3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (PubChem CID 166638618) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
PubChem CID166638618
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole
SMILESFc1ccc(-c2n[nH]c3c2CCOC3)cc1
InChIInChI=1S/C12H11FN2O/c13-9-3-1-8(2-4-9)12-10-5-6-16-7-11(10)14-15-12/h1-4H,5-7H2,(H,14,15)
InChIKeyQBASHJVRHSIFLC-UHFFFAOYSA-N
XLogP2.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The IUPAC name of 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole (CID 166638618) is 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is Fc1ccc(-c2n[nH]c3c2CCOC3)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
The InChIKey is QBASHJVRHSIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c13-9-3-1-8(2-4-9)12-10-5-6-16-7-11(10)14-15-12/h1-4H,5-7H2,(H,14,15).
What are the key properties of 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole?
3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole has a molecular weight of 218.23 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole is sourced from PubChem (CID 166638618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).