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

C19H14BrF5N2O3S — CID 3335126

IUPAC[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H14BrF5N2O3S/c1-7-15(31-16-13(24)11(22)10(21)12(23)14(16)25)17(27(26-7)19(2,3)4)30-18(28)8-5-6-9(20)29-8/h5-6H,1-4H3
InChIKeyRFDIRHRMCBLCET-UHFFFAOYSA-N
MW525.29 g/mol
LogP6.37
Rot. Bonds4

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

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate (PubChem CID 3335126) has the molecular formula C19H14BrF5N2O3S and a molecular weight of 525.29 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
PubChem CID3335126
Molecular FormulaC19H14BrF5N2O3S
Molecular Weight525.29 g/mol
Exact Mass523.98
IUPAC Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H14BrF5N2O3S/c1-7-15(31-16-13(24)11(22)10(21)12(23)14(16)25)17(27(26-7)19(2,3)4)30-18(28)8-5-6-9(20)29-8/h5-6H,1-4H3
InChIKeyRFDIRHRMCBLCET-UHFFFAOYSA-N
XLogP6.37
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.29
LogP ≤ 56.37
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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Related Compounds

1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 5-bromo-2-furoate
CID 2153767
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfonyl]-1H-pyrazol-5-yl 5-bromo-2-furoate
CID 3244627
1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 2-furoate
CID 1288192
1-(tert-butyl)-3-methyl-4-((perfluorophenyl)thio)-1H-pyrazol-5-yl furan-2-carboxylate
CID 2153885
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 5-bromofuran-2-carboxylate
CID 1178239
[2-Tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-3-yl] 5-bromofuran-2-carboxylate
CID 1522453
3-methyl-4-((perfluorophenyl)thio)-1-phenyl-1H-pyrazol-5-yl furan-2-carboxylate
CID 2153762
[3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 4077061
[2-Tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 5-bromofuran-2-carboxylate
CID 2153798
[2-Tert-butyl-5-methyl-4-(4-methylphenyl)sulfanylpyrazol-3-yl] 5-bromofuran-2-carboxylate
CID 2153855
1-Tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-YL furan-2-carboxylate
CID 2153870
4-(Benzenesulfonyl)-1-tert-butyl-3-methyl-1H-pyrazol-5-YL 5-bromofuran-2-carboxylate
CID 4133728

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate (CID 3335126) is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)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] 5-bromofuran-2-carboxylate?
The InChIKey is RFDIRHRMCBLCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF5N2O3S/c1-7-15(31-16-13(24)11(22)10(21)12(23)14(16)25)17(27(26-7)19(2,3)4)30-18(28)8-5-6-9(20)29-8/h5-6H,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate has a molecular weight of 525.29 g/mol, XLogP of 6.37, 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] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 3335126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).