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

C19H18BrN3O5S — CID 2153798

IUPAC[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18BrN3O5S/c1-11-16(29-14-8-6-5-7-12(14)23(25)26)17(22(21-11)19(2,3)4)28-18(24)13-9-10-15(20)27-13/h5-10H,1-4H3
InChIKeyAGGQHFUXADBGKC-UHFFFAOYSA-N
MW480.34 g/mol
LogP5.58
Rot. Bonds5

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

[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate (PubChem CID 2153798) has the molecular formula C19H18BrN3O5S and a molecular weight of 480.34 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
PubChem CID2153798
Molecular FormulaC19H18BrN3O5S
Molecular Weight480.34 g/mol
Exact Mass479.02
IUPAC Name[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18BrN3O5S/c1-11-16(29-14-8-6-5-7-12(14)23(25)26)17(22(21-11)19(2,3)4)28-18(24)13-9-10-15(20)27-13/h5-10H,1-4H3
InChIKeyAGGQHFUXADBGKC-UHFFFAOYSA-N
XLogP5.58
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.34
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
3-Methyl-4-(4-methylbenzenesulfonyl)-1-phenyl-1H-pyrazol-5-YL 5-bromofuran-2-carboxylate
CID 4198157
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-1-phenyl-4-(phenylthio)-1H-pyrazol-5-yl furan-2-carboxylate
CID 2153711
[1-Tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 3335126
[3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 4077061
[5-Methyl-4-(2-nitrophenyl)sulfanyl-2-phenylpyrazol-3-yl] furan-2-carboxylate
CID 2153729
[2-Tert-butyl-5-methyl-4-(4-methylphenyl)sulfanylpyrazol-3-yl] 5-bromofuran-2-carboxylate
CID 2153855
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-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate (CID 2153798) is [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The InChIKey is AGGQHFUXADBGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O5S/c1-11-16(29-14-8-6-5-7-12(14)23(25)26)17(22(21-11)19(2,3)4)28-18(24)13-9-10-15(20)27-13/h5-10H,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
[1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate has a molecular weight of 480.34 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(2-nitrophenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2153798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).