methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate

C22H15ClFN3O2S — CID 44595665

IUPACmethyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(-c3ccccn3)cc2Sc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H15ClFN3O2S/c1-29-22(28)17-10-5-14(12-18(17)24)21-19(30-16-8-6-15(23)7-9-16)13-27(26-21)20-4-2-3-11-25-20/h2-13H,1H3
InChIKeyMABJMZSMANHRJV-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.66
Rot. Bonds5

About methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate

methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate (PubChem CID 44595665) has the molecular formula C22H15ClFN3O2S and a molecular weight of 439.90 g/mol. Its IUPAC name is methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate
PubChem CID44595665
Molecular FormulaC22H15ClFN3O2S
Molecular Weight439.90 g/mol
Exact Mass439.06
IUPAC Namemethyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(-c3ccccn3)cc2Sc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H15ClFN3O2S/c1-29-22(28)17-10-5-14(12-18(17)24)21-19(30-16-8-6-15(23)7-9-16)13-27(26-21)20-4-2-3-11-25-20/h2-13H,1H3
InChIKeyMABJMZSMANHRJV-UHFFFAOYSA-N
XLogP5.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate (CID 44595665) is methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nn(-c3ccccn3)cc2Sc2ccc(Cl)cc2)cc1F.
What is the InChIKey of methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate?
The InChIKey is MABJMZSMANHRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2S/c1-29-22(28)17-10-5-14(12-18(17)24)21-19(30-16-8-6-15(23)7-9-16)13-27(26-21)20-4-2-3-11-25-20/h2-13H,1H3.
What are the key properties of methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate?
methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate has a molecular weight of 439.90 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 44595665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).