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

C21H16N2O3S — CID 2153711

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccccc1
InChIInChI=1S/C21H16N2O3S/c1-15-19(27-17-11-6-3-7-12-17)20(26-21(24)18-13-8-14-25-18)23(22-15)16-9-4-2-5-10-16/h2-14H,1H3
InChIKeyRUXIWEMCNYMBTK-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.14
Rot. Bonds5

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

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate (PubChem CID 2153711) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate
PubChem CID2153711
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccccc1
InChIInChI=1S/C21H16N2O3S/c1-15-19(27-17-11-6-3-7-12-17)20(26-21(24)18-13-8-14-25-18)23(22-15)16-9-4-2-5-10-16/h2-14H,1H3
InChIKeyRUXIWEMCNYMBTK-UHFFFAOYSA-N
XLogP5.14
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 2-furoate
CID 3236036
3-methyl-1-phenyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl thiophene-2-carboxylate
CID 3243013
3-methyl-1-phenyl-4-tosyl-1H-pyrazol-5-yl furan-2-carboxylate
CID 4461059
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
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
4-((4-chlorophenyl)thio)-3-methyl-1-phenyl-1H-pyrazol-5-yl furan-2-carboxylate
CID 988738
Methyl {[3-methyl-1-phenyl-4-(phenylthio)-1h-pyrazol-5-yl]oxy}acetate
CID 129770286
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-phenyl-1H-pyrazol-5-YL thiophene-2-carboxylate
CID 2153763

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate (CID 2153711) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccccc1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate?
The InChIKey is RUXIWEMCNYMBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-15-19(27-17-11-6-3-7-12-17)20(26-21(24)18-13-8-14-25-18)23(22-15)16-9-4-2-5-10-16/h2-14H,1H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 5.14, 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) furan-2-carboxylate is sourced from PubChem (CID 2153711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).