[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate

C25H17F5N2O3S — CID 4081201

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)Oc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H17F5N2O3S/c1-13-22(36-23-20(29)18(27)17(26)19(28)21(23)30)24(32(31-13)15-9-5-3-6-10-15)35-25(33)14(2)34-16-11-7-4-8-12-16/h3-12,14H,1-2H3
InChIKeyFPWBABJWRFIFLQ-UHFFFAOYSA-N
MW520.48 g/mol
LogP6.40
Rot. Bonds7

About [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate (PubChem CID 4081201) has the molecular formula C25H17F5N2O3S and a molecular weight of 520.48 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate
PubChem CID4081201
Molecular FormulaC25H17F5N2O3S
Molecular Weight520.48 g/mol
Exact Mass520.09
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)Oc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H17F5N2O3S/c1-13-22(36-23-20(29)18(27)17(26)19(28)21(23)30)24(32(31-13)15-9-5-3-6-10-15)35-25(33)14(2)34-16-11-7-4-8-12-16/h3-12,14H,1-2H3
InChIKeyFPWBABJWRFIFLQ-UHFFFAOYSA-N
XLogP6.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate (CID 4081201) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate is Cc1nn(-c2ccccc2)c(OC(=O)C(C)Oc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate?
The InChIKey is FPWBABJWRFIFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N2O3S/c1-13-22(36-23-20(29)18(27)17(26)19(28)21(23)30)24(32(31-13)15-9-5-3-6-10-15)35-25(33)14(2)34-16-11-7-4-8-12-16/h3-12,14H,1-2H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate has a molecular weight of 520.48 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate is sourced from PubChem (CID 4081201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).