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

C21H10BrF5N2O3S — CID 4077061

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H10BrF5N2O3S/c1-9-18(33-19-16(26)14(24)13(23)15(25)17(19)27)20(29(28-9)10-5-3-2-4-6-10)32-21(30)11-7-8-12(22)31-11/h2-8H,1H3
InChIKeySHLLTVPRSPSYSW-UHFFFAOYSA-N
MW545.28 g/mol
LogP6.60
Rot. Bonds5

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

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate (PubChem CID 4077061) has the molecular formula C21H10BrF5N2O3S and a molecular weight of 545.28 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
PubChem CID4077061
Molecular FormulaC21H10BrF5N2O3S
Molecular Weight545.28 g/mol
Exact Mass543.95
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H10BrF5N2O3S/c1-9-18(33-19-16(26)14(24)13(23)15(25)17(19)27)20(29(28-9)10-5-3-2-4-6-10)32-21(30)11-7-8-12(22)31-11/h2-8H,1H3
InChIKeySHLLTVPRSPSYSW-UHFFFAOYSA-N
XLogP6.60
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.28
LogP ≤ 56.60
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] 5-bromofuran-2-carboxylate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate (CID 4077061) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)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] 5-bromofuran-2-carboxylate?
The InChIKey is SHLLTVPRSPSYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrF5N2O3S/c1-9-18(33-19-16(26)14(24)13(23)15(25)17(19)27)20(29(28-9)10-5-3-2-4-6-10)32-21(30)11-7-8-12(22)31-11/h2-8H,1H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate has a molecular weight of 545.28 g/mol, XLogP of 6.60, 5 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] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4077061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).