4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one

C16H19FN4O — CID 122138686

IUPAC4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
SMILESCc1ccc(F)cc1CN1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H19FN4O/c1-12-3-4-14(17)7-13(12)9-20-5-6-21(16(22)11-20)15-8-18-19(2)10-15/h3-4,7-8,10H,5-6,9,11H2,1-2H3
InChIKeyBCQWYIRXLZIFKO-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.72
Rot. Bonds3

About 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one

4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one (PubChem CID 122138686) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
PubChem CID122138686
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
SMILESCc1ccc(F)cc1CN1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H19FN4O/c1-12-3-4-14(17)7-13(12)9-20-5-6-21(16(22)11-20)15-8-18-19(2)10-15/h3-4,7-8,10H,5-6,9,11H2,1-2H3
InChIKeyBCQWYIRXLZIFKO-UHFFFAOYSA-N
XLogP1.72
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one (CID 122138686) is 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one is Cc1ccc(F)cc1CN1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one?
The InChIKey is BCQWYIRXLZIFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-12-3-4-14(17)7-13(12)9-20-5-6-21(16(22)11-20)15-8-18-19(2)10-15/h3-4,7-8,10H,5-6,9,11H2,1-2H3.
What are the key properties of 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one?
4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one has a molecular weight of 302.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylphenyl)methyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 122138686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).