2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone

C20H13Cl2F7N2O3 — CID 45146536

IUPAC2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H13Cl2F7N2O3/c21-12-6-7-15(13(22)8-12)34-10-16(32)31-17(33,18(23,24)19(25,26)20(27,28)29)9-14(30-31)11-4-2-1-3-5-11/h1-8,33H,9-10H2
InChIKeyRAZVPGJOQCCBRE-UHFFFAOYSA-N
MW533.23 g/mol
LogP5.53
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 45146536) has the molecular formula C20H13Cl2F7N2O3 and a molecular weight of 533.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID45146536
Molecular FormulaC20H13Cl2F7N2O3
Molecular Weight533.23 g/mol
Exact Mass532.02
IUPAC Name2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H13Cl2F7N2O3/c21-12-6-7-15(13(22)8-12)34-10-16(32)31-17(33,18(23,24)19(25,26)20(27,28)29)9-14(30-31)11-4-2-1-3-5-11/h1-8,33H,9-10H2
InChIKeyRAZVPGJOQCCBRE-UHFFFAOYSA-N
XLogP5.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.23
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone (CID 45146536) is 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone is O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is RAZVPGJOQCCBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F7N2O3/c21-12-6-7-15(13(22)8-12)34-10-16(32)31-17(33,18(23,24)19(25,26)20(27,28)29)9-14(30-31)11-4-2-1-3-5-11/h1-8,33H,9-10H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 533.23 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 45146536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).