3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one

C15H17FN2O — CID 82870367

IUPAC3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one
SMILESCn1ccc(CC(=O)C(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN2O/c1-15(2,11-4-6-12(16)7-5-11)14(19)10-13-8-9-18(3)17-13/h4-9H,10H2,1-3H3
InChIKeyIVEMYVUDFSKADH-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.65
Rot. Bonds4

About 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one

3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one (PubChem CID 82870367) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one
PubChem CID82870367
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one
SMILESCn1ccc(CC(=O)C(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN2O/c1-15(2,11-4-6-12(16)7-5-11)14(19)10-13-8-9-18(3)17-13/h4-9H,10H2,1-3H3
InChIKeyIVEMYVUDFSKADH-UHFFFAOYSA-N
XLogP2.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one (CID 82870367) is 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one is Cn1ccc(CC(=O)C(C)(C)c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one?
The InChIKey is IVEMYVUDFSKADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-15(2,11-4-6-12(16)7-5-11)14(19)10-13-8-9-18(3)17-13/h4-9H,10H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one?
3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one has a molecular weight of 260.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-methyl-1-(1-methylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 82870367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).