(2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate

C17H9F5N2O3 — CID 123523410

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate
SMILESCc1cc(=O)n(-c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)[nH]1
InChIInChI=1S/C17H9F5N2O3/c1-7-6-10(25)24(23-7)9-4-2-8(3-5-9)17(26)27-16-14(21)12(19)11(18)13(20)15(16)22/h2-6,23H,1H3
InChIKeyRFFIZFSVHWEPEJ-UHFFFAOYSA-N
MW384.26 g/mol
LogP3.39
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate

(2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate (PubChem CID 123523410) has the molecular formula C17H9F5N2O3 and a molecular weight of 384.26 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate
PubChem CID123523410
Molecular FormulaC17H9F5N2O3
Molecular Weight384.26 g/mol
Exact Mass384.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate
SMILESCc1cc(=O)n(-c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)[nH]1
InChIInChI=1S/C17H9F5N2O3/c1-7-6-10(25)24(23-7)9-4-2-8(3-5-9)17(26)27-16-14(21)12(19)11(18)13(20)15(16)22/h2-6,23H,1H3
InChIKeyRFFIZFSVHWEPEJ-UHFFFAOYSA-N
XLogP3.39
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate (CID 123523410) is (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate is Cc1cc(=O)n(-c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)[nH]1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate?
The InChIKey is RFFIZFSVHWEPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5N2O3/c1-7-6-10(25)24(23-7)9-4-2-8(3-5-9)17(26)27-16-14(21)12(19)11(18)13(20)15(16)22/h2-6,23H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate has a molecular weight of 384.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoate is sourced from PubChem (CID 123523410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).