1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one

C13H13ClFN3O — CID 90324455

IUPAC1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cn(-c2cccc(Cl)c2F)nc1N
InChIInChI=1S/C13H13ClFN3O/c1-7(2)12(19)8-6-18(17-13(8)16)10-5-3-4-9(14)11(10)15/h3-7H,1-2H3,(H2,16,17)
InChIKeyAPRMXDLKIDEVSS-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.09
Rot. Bonds3

About 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one

1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one (PubChem CID 90324455) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one
PubChem CID90324455
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cn(-c2cccc(Cl)c2F)nc1N
InChIInChI=1S/C13H13ClFN3O/c1-7(2)12(19)8-6-18(17-13(8)16)10-5-3-4-9(14)11(10)15/h3-7H,1-2H3,(H2,16,17)
InChIKeyAPRMXDLKIDEVSS-UHFFFAOYSA-N
XLogP3.09
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one (CID 90324455) is 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one is CC(C)C(=O)c1cn(-c2cccc(Cl)c2F)nc1N.
What is the InChIKey of 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one?
The InChIKey is APRMXDLKIDEVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-7(2)12(19)8-6-18(17-13(8)16)10-5-3-4-9(14)11(10)15/h3-7H,1-2H3,(H2,16,17).
What are the key properties of 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one?
1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one has a molecular weight of 281.72 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(3-chloro-2-fluorophenyl)pyrazol-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 90324455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).