3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole

C16H19FN2O2 — CID 44818669

IUPAC3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
SMILESCn1nc(-c2ccc(F)cc2)cc1COC1CCCCO1
InChIInChI=1S/C16H19FN2O2/c1-19-14(11-21-16-4-2-3-9-20-16)10-15(18-19)12-5-7-13(17)8-6-12/h5-8,10,16H,2-4,9,11H2,1H3
InChIKeyKMGRLCCZNVENIY-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.27
Rot. Bonds4

About 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole

3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole (PubChem CID 44818669) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
PubChem CID44818669
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
SMILESCn1nc(-c2ccc(F)cc2)cc1COC1CCCCO1
InChIInChI=1S/C16H19FN2O2/c1-19-14(11-21-16-4-2-3-9-20-16)10-15(18-19)12-5-7-13(17)8-6-12/h5-8,10,16H,2-4,9,11H2,1H3
InChIKeyKMGRLCCZNVENIY-UHFFFAOYSA-N
XLogP3.27
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole (CID 44818669) is 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole is Cn1nc(-c2ccc(F)cc2)cc1COC1CCCCO1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole?
The InChIKey is KMGRLCCZNVENIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-19-14(11-21-16-4-2-3-9-20-16)10-15(18-19)12-5-7-13(17)8-6-12/h5-8,10,16H,2-4,9,11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole?
3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole has a molecular weight of 290.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 44818669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).