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

C20H15F5N2O3 — CID 90135448

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate
SMILESCC(C)(C)C1=NN(c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)C(=O)C1
InChIInChI=1S/C20H15F5N2O3/c1-20(2,3)11-8-12(28)27(26-11)10-6-4-9(5-7-10)19(29)30-18-16(24)14(22)13(21)15(23)17(18)25/h4-7H,8H2,1-3H3
InChIKeyYWIGEFPMJYOHGQ-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.74
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate (PubChem CID 90135448) has the molecular formula C20H15F5N2O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate
PubChem CID90135448
Molecular FormulaC20H15F5N2O3
Molecular Weight426.34 g/mol
Exact Mass426.10
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate
SMILESCC(C)(C)C1=NN(c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)C(=O)C1
InChIInChI=1S/C20H15F5N2O3/c1-20(2,3)11-8-12(28)27(26-11)10-6-4-9(5-7-10)19(29)30-18-16(24)14(22)13(21)15(23)17(18)25/h4-7H,8H2,1-3H3
InChIKeyYWIGEFPMJYOHGQ-UHFFFAOYSA-N
XLogP4.74
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
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-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate (CID 90135448) is (2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate is CC(C)(C)C1=NN(c2ccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)C(=O)C1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate?
The InChIKey is YWIGEFPMJYOHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N2O3/c1-20(2,3)11-8-12(28)27(26-11)10-6-4-9(5-7-10)19(29)30-18-16(24)14(22)13(21)15(23)17(18)25/h4-7H,8H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate has a molecular weight of 426.34 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzoate is sourced from PubChem (CID 90135448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).