[1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate

C25H18F4N2O2S — CID 4317418

IUPAC[1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate
SMILESCn1nc(-c2ccccc2)c(COC(=O)c2ccc(F)cc2)c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F4N2O2S/c1-31-23(34-20-9-5-8-18(14-20)25(27,28)29)21(22(30-31)16-6-3-2-4-7-16)15-33-24(32)17-10-12-19(26)13-11-17/h2-14H,15H2,1H3
InChIKeyOVDPJAOPLBLBAA-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.75
Rot. Bonds6

About [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate

[1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate (PubChem CID 4317418) has the molecular formula C25H18F4N2O2S and a molecular weight of 486.49 g/mol. Its IUPAC name is [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate
PubChem CID4317418
Molecular FormulaC25H18F4N2O2S
Molecular Weight486.49 g/mol
Exact Mass486.10
IUPAC Name[1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate
SMILESCn1nc(-c2ccccc2)c(COC(=O)c2ccc(F)cc2)c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F4N2O2S/c1-31-23(34-20-9-5-8-18(14-20)25(27,28)29)21(22(30-31)16-6-3-2-4-7-16)15-33-24(32)17-10-12-19(26)13-11-17/h2-14H,15H2,1H3
InChIKeyOVDPJAOPLBLBAA-UHFFFAOYSA-N
XLogP6.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate?
The IUPAC name of [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate (CID 4317418) is [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate is Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(F)cc2)c1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate?
The InChIKey is OVDPJAOPLBLBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N2O2S/c1-31-23(34-20-9-5-8-18(14-20)25(27,28)29)21(22(30-31)16-6-3-2-4-7-16)15-33-24(32)17-10-12-19(26)13-11-17/h2-14H,15H2,1H3.
What are the key properties of [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate?
[1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate has a molecular weight of 486.49 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 4317418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).