[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate

C21H15ClN2O3S — CID 988738

IUPAC[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-14-19(28-17-11-9-15(22)10-12-17)20(27-21(25)18-8-5-13-26-18)24(23-14)16-6-3-2-4-7-16/h2-13H,1H3
InChIKeyJEPGUWKYVNWDRZ-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.80
Rot. Bonds5

About [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate (PubChem CID 988738) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
PubChem CID988738
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-14-19(28-17-11-9-15(22)10-12-17)20(27-21(25)18-8-5-13-26-18)24(23-14)16-6-3-2-4-7-16/h2-13H,1H3
InChIKeyJEPGUWKYVNWDRZ-UHFFFAOYSA-N
XLogP5.80
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate (CID 988738) is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The InChIKey is JEPGUWKYVNWDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-14-19(28-17-11-9-15(22)10-12-17)20(27-21(25)18-8-5-13-26-18)24(23-14)16-6-3-2-4-7-16/h2-13H,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] furan-2-carboxylate is sourced from PubChem (CID 988738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).