(2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate

C17H12ClFN2O2 — CID 5298157

IUPAC(2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H12ClFN2O2/c18-15-3-1-4-16(19)14(15)11-23-17(22)12-5-7-13(8-6-12)21-10-2-9-20-21/h1-10H,11H2
InChIKeyPZKGSYWAIFQCDD-UHFFFAOYSA-N
MW330.75 g/mol
LogP4.02
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate

(2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate (PubChem CID 5298157) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate
PubChem CID5298157
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H12ClFN2O2/c18-15-3-1-4-16(19)14(15)11-23-17(22)12-5-7-13(8-6-12)21-10-2-9-20-21/h1-10H,11H2
InChIKeyPZKGSYWAIFQCDD-UHFFFAOYSA-N
XLogP4.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate (CID 5298157) is (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate is O=C(OCc1c(F)cccc1Cl)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate?
The InChIKey is PZKGSYWAIFQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c18-15-3-1-4-16(19)14(15)11-23-17(22)12-5-7-13(8-6-12)21-10-2-9-20-21/h1-10H,11H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate?
(2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate has a molecular weight of 330.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 5298157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).