(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate

C21H15BrN2O3S — CID 1178239

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1
InChIInChI=1S/C21H15BrN2O3S/c1-14-19(28-16-10-6-3-7-11-16)20(24(23-14)15-8-4-2-5-9-15)27-21(25)17-12-13-18(22)26-17/h2-13H,1H3
InChIKeyGOTAVOHAISUCFU-UHFFFAOYSA-N
MW455.33 g/mol
LogP5.91
Rot. Bonds5

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate (PubChem CID 1178239) has the molecular formula C21H15BrN2O3S and a molecular weight of 455.33 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate
PubChem CID1178239
Molecular FormulaC21H15BrN2O3S
Molecular Weight455.33 g/mol
Exact Mass454.00
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1
InChIInChI=1S/C21H15BrN2O3S/c1-14-19(28-16-10-6-3-7-11-16)20(24(23-14)15-8-4-2-5-9-15)27-21(25)17-12-13-18(22)26-17/h2-13H,1H3
InChIKeyGOTAVOHAISUCFU-UHFFFAOYSA-N
XLogP5.91
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate (CID 1178239) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate?
The InChIKey is GOTAVOHAISUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3S/c1-14-19(28-16-10-6-3-7-11-16)20(24(23-14)15-8-4-2-5-9-15)27-21(25)17-12-13-18(22)26-17/h2-13H,1H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate has a molecular weight of 455.33 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 1178239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).