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

C22H18N2O3S — CID 2153756

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccco2)cc1
InChIInChI=1S/C22H18N2O3S/c1-15-10-12-18(13-11-15)28-20-16(2)23-24(17-7-4-3-5-8-17)21(20)27-22(25)19-9-6-14-26-19/h3-14H,1-2H3
InChIKeyDFZBKBSYVXNTGG-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.45
Rot. Bonds5

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

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate (PubChem CID 2153756) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
PubChem CID2153756
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccco2)cc1
InChIInChI=1S/C22H18N2O3S/c1-15-10-12-18(13-11-15)28-20-16(2)23-24(17-7-4-3-5-8-17)21(20)27-22(25)19-9-6-14-26-19/h3-14H,1-2H3
InChIKeyDFZBKBSYVXNTGG-UHFFFAOYSA-N
XLogP5.45
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate (CID 2153756) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate is Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccco2)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The InChIKey is DFZBKBSYVXNTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-15-10-12-18(13-11-15)28-20-16(2)23-24(17-7-4-3-5-8-17)21(20)27-22(25)19-9-6-14-26-19/h3-14H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate is sourced from PubChem (CID 2153756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).