[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate

C19H15F5N2O3S — CID 2153885

IUPAC[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H15F5N2O3S/c1-8-15(30-16-13(23)11(21)10(20)12(22)14(16)24)17(26(25-8)19(2,3)4)29-18(27)9-6-5-7-28-9/h5-7H,1-4H3
InChIKeyVLMAGJMVOJLVRS-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.61
Rot. Bonds4

About [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate (PubChem CID 2153885) has the molecular formula C19H15F5N2O3S and a molecular weight of 446.40 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate
PubChem CID2153885
Molecular FormulaC19H15F5N2O3S
Molecular Weight446.40 g/mol
Exact Mass446.07
IUPAC Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H15F5N2O3S/c1-8-15(30-16-13(23)11(21)10(20)12(22)14(16)24)17(26(25-8)19(2,3)4)29-18(27)9-6-5-7-28-9/h5-7H,1-4H3
InChIKeyVLMAGJMVOJLVRS-UHFFFAOYSA-N
XLogP5.61
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.61
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 [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate (CID 2153885) is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate?
The InChIKey is VLMAGJMVOJLVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O3S/c1-8-15(30-16-13(23)11(21)10(20)12(22)14(16)24)17(26(25-8)19(2,3)4)29-18(27)9-6-5-7-28-9/h5-7H,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate?
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate has a molecular weight of 446.40 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] furan-2-carboxylate is sourced from PubChem (CID 2153885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).