methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate

C20H16N4O2S — CID 20655658

IUPACmethyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3cnn(-c4ccc(C)cc4)c3)s2)cc1
InChIInChI=1S/C20H16N4O2S/c1-13-3-9-17(10-4-13)24-12-16(11-21-24)19-23-22-18(27-19)14-5-7-15(8-6-14)20(25)26-2/h3-12H,1-2H3
InChIKeyWIVPFRITMDFSHB-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.15
Rot. Bonds4

About methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate

methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655658) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655658
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Namemethyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3cnn(-c4ccc(C)cc4)c3)s2)cc1
InChIInChI=1S/C20H16N4O2S/c1-13-3-9-17(10-4-13)24-12-16(11-21-24)19-23-22-18(27-19)14-5-7-15(8-6-14)20(25)26-2/h3-12H,1-2H3
InChIKeyWIVPFRITMDFSHB-UHFFFAOYSA-N
XLogP4.15
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655658) is methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nnc(-c3cnn(-c4ccc(C)cc4)c3)s2)cc1.
What is the InChIKey of methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is WIVPFRITMDFSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13-3-9-17(10-4-13)24-12-16(11-21-24)19-23-22-18(27-19)14-5-7-15(8-6-14)20(25)26-2/h3-12H,1-2H3.
What are the key properties of methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 376.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).