1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one

C18H22ClFN2O — CID 134597036

IUPAC1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)c1cnn(-c2cccc(Cl)c2F)c1C
InChIInChI=1S/C18H22ClFN2O/c1-4-7-13(8-5-2)18(23)14-11-21-22(12(14)3)16-10-6-9-15(19)17(16)20/h6,9-11,13H,4-5,7-8H2,1-3H3
InChIKeyOYJDSJPEMOABBV-UHFFFAOYSA-N
MW336.84 g/mol
LogP5.37
Rot. Bonds7

About 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one

1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one (PubChem CID 134597036) has the molecular formula C18H22ClFN2O and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one
PubChem CID134597036
Molecular FormulaC18H22ClFN2O
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)c1cnn(-c2cccc(Cl)c2F)c1C
InChIInChI=1S/C18H22ClFN2O/c1-4-7-13(8-5-2)18(23)14-11-21-22(12(14)3)16-10-6-9-15(19)17(16)20/h6,9-11,13H,4-5,7-8H2,1-3H3
InChIKeyOYJDSJPEMOABBV-UHFFFAOYSA-N
XLogP5.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.84
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one (CID 134597036) is 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)c1cnn(-c2cccc(Cl)c2F)c1C.
What is the InChIKey of 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one?
The InChIKey is OYJDSJPEMOABBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O/c1-4-7-13(8-5-2)18(23)14-11-21-22(12(14)3)16-10-6-9-15(19)17(16)20/h6,9-11,13H,4-5,7-8H2,1-3H3.
What are the key properties of 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one?
1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one has a molecular weight of 336.84 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one is sourced from PubChem (CID 134597036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).