5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one

C22H20Cl2F2N2O2 — CID 146775598

IUPAC5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one
SMILESCC(C)(CF)C(=O)CCc1cc(C2=NN(c3ccc(Cl)cc3)C(=O)C2)c(Cl)cc1F
InChIInChI=1S/C22H20Cl2F2N2O2/c1-22(2,12-25)20(29)8-3-13-9-16(17(24)10-18(13)26)19-11-21(30)28(27-19)15-6-4-14(23)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3
InChIKeyRSQUXVQGKQMZBP-UHFFFAOYSA-N
MW453.32 g/mol
LogP5.77
Rot. Bonds7

About 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one

5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one (PubChem CID 146775598) has the molecular formula C22H20Cl2F2N2O2 and a molecular weight of 453.32 g/mol. Its IUPAC name is 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one
PubChem CID146775598
Molecular FormulaC22H20Cl2F2N2O2
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Name5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one
SMILESCC(C)(CF)C(=O)CCc1cc(C2=NN(c3ccc(Cl)cc3)C(=O)C2)c(Cl)cc1F
InChIInChI=1S/C22H20Cl2F2N2O2/c1-22(2,12-25)20(29)8-3-13-9-16(17(24)10-18(13)26)19-11-21(30)28(27-19)15-6-4-14(23)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3
InChIKeyRSQUXVQGKQMZBP-UHFFFAOYSA-N
XLogP5.77
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one (CID 146775598) is 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one is CC(C)(CF)C(=O)CCc1cc(C2=NN(c3ccc(Cl)cc3)C(=O)C2)c(Cl)cc1F.
What is the InChIKey of 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one?
The InChIKey is RSQUXVQGKQMZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N2O2/c1-22(2,12-25)20(29)8-3-13-9-16(17(24)10-18(13)26)19-11-21(30)28(27-19)15-6-4-14(23)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3.
What are the key properties of 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one?
5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one has a molecular weight of 453.32 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-fluoro-5-(5-fluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-(4-chlorophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 146775598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).