methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate

C18H16N2O2S — CID 11163130

IUPACmethyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)nn1-c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-22-18(21)17-12-16(13-8-10-15(23-2)11-9-13)19-20(17)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyWOWZDHUNJGZHLD-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.05
Rot. Bonds4

About methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate

methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate (PubChem CID 11163130) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
PubChem CID11163130
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Namemethyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)nn1-c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-22-18(21)17-12-16(13-8-10-15(23-2)11-9-13)19-20(17)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyWOWZDHUNJGZHLD-UHFFFAOYSA-N
XLogP4.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate (CID 11163130) is methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate is COC(=O)c1cc(-c2ccc(SC)cc2)nn1-c1ccccc1.
What is the InChIKey of methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate?
The InChIKey is WOWZDHUNJGZHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-22-18(21)17-12-16(13-8-10-15(23-2)11-9-13)19-20(17)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate?
methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 11163130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).