dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate

C22H22N2O4S — CID 169387840

IUPACdimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
SMILESCCCSc1cccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1
InChIInChI=1S/C22H22N2O4S/c1-4-13-29-17-12-8-9-15(14-17)19-18(21(25)27-2)20(22(26)28-3)24(23-19)16-10-6-5-7-11-16/h5-12,14H,4,13H2,1-3H3
InChIKeyABTXGGAOXJQUIJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.61
Rot. Bonds7

About dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate (PubChem CID 169387840) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
PubChem CID169387840
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namedimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
SMILESCCCSc1cccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1
InChIInChI=1S/C22H22N2O4S/c1-4-13-29-17-12-8-9-15(14-17)19-18(21(25)27-2)20(22(26)28-3)24(23-19)16-10-6-5-7-11-16/h5-12,14H,4,13H2,1-3H3
InChIKeyABTXGGAOXJQUIJ-UHFFFAOYSA-N
XLogP4.61
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387834
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387957
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 3-[3-(5-methylfuran-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387600
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate (CID 169387840) is dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate is CCCSc1cccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1.
What is the InChIKey of dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate?
The InChIKey is ABTXGGAOXJQUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-4-13-29-17-12-8-9-15(14-17)19-18(21(25)27-2)20(22(26)28-3)24(23-19)16-10-6-5-7-11-16/h5-12,14H,4,13H2,1-3H3.
What are the key properties of dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).