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

C21H11F5N2O2S2 — CID 2153763

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H11F5N2O2S2/c1-10-18(32-19-16(25)14(23)13(22)15(24)17(19)26)20(30-21(29)12-8-5-9-31-12)28(27-10)11-6-3-2-4-7-11/h2-9H,1H3
InChIKeyWBVVRKKIOARVDN-UHFFFAOYSA-N
MW482.46 g/mol
LogP6.31
Rot. Bonds5

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

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate (PubChem CID 2153763) has the molecular formula C21H11F5N2O2S2 and a molecular weight of 482.46 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
PubChem CID2153763
Molecular FormulaC21H11F5N2O2S2
Molecular Weight482.46 g/mol
Exact Mass482.02
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H11F5N2O2S2/c1-10-18(32-19-16(25)14(23)13(22)15(24)17(19)26)20(30-21(29)12-8-5-9-31-12)28(27-10)11-6-3-2-4-7-11/h2-9H,1H3
InChIKeyWBVVRKKIOARVDN-UHFFFAOYSA-N
XLogP6.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.31
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] thiophene-2-carboxylate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate (CID 2153763) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2cccs2)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] thiophene-2-carboxylate?
The InChIKey is WBVVRKKIOARVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5N2O2S2/c1-10-18(32-19-16(25)14(23)13(22)15(24)17(19)26)20(30-21(29)12-8-5-9-31-12)28(27-10)11-6-3-2-4-7-11/h2-9H,1H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate has a molecular weight of 482.46 g/mol, XLogP of 6.31, 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] thiophene-2-carboxylate is sourced from PubChem (CID 2153763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).