1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole

C13H13FN2O2 — CID 164718596

IUPAC1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole
SMILESCc1cnn(-c2ccc(F)cc2C2OCCO2)c1
InChIInChI=1S/C13H13FN2O2/c1-9-7-15-16(8-9)12-3-2-10(14)6-11(12)13-17-4-5-18-13/h2-3,6-8,13H,4-5H2,1H3
InChIKeyDMRHPYMBYVIMHN-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.37
Rot. Bonds2

About 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole

1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole (PubChem CID 164718596) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole
PubChem CID164718596
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole
SMILESCc1cnn(-c2ccc(F)cc2C2OCCO2)c1
InChIInChI=1S/C13H13FN2O2/c1-9-7-15-16(8-9)12-3-2-10(14)6-11(12)13-17-4-5-18-13/h2-3,6-8,13H,4-5H2,1H3
InChIKeyDMRHPYMBYVIMHN-UHFFFAOYSA-N
XLogP2.37
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole (CID 164718596) is 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole is Cc1cnn(-c2ccc(F)cc2C2OCCO2)c1.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole?
The InChIKey is DMRHPYMBYVIMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-9-7-15-16(8-9)12-3-2-10(14)6-11(12)13-17-4-5-18-13/h2-3,6-8,13H,4-5H2,1H3.
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole?
1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole has a molecular weight of 248.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-methylpyrazole is sourced from PubChem (CID 164718596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).