3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide

C22H19N5O3S — CID 2345621

IUPAC3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(CC(C)=O)ns2)cc1
InChIInChI=1S/C22H19N5O3S/c1-14(28)12-19-23-22(31-26-19)24-21(29)18-13-27(16-6-4-3-5-7-16)25-20(18)15-8-10-17(30-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,23,24,26,29)
InChIKeyMWNZCQZNNMSJTI-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.78
Rot. Bonds7

About 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide

3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 2345621) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID2345621
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(CC(C)=O)ns2)cc1
InChIInChI=1S/C22H19N5O3S/c1-14(28)12-19-23-22(31-26-19)24-21(29)18-13-27(16-6-4-3-5-7-16)25-20(18)15-8-10-17(30-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,23,24,26,29)
InChIKeyMWNZCQZNNMSJTI-UHFFFAOYSA-N
XLogP3.78
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide (CID 2345621) is 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(CC(C)=O)ns2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is MWNZCQZNNMSJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-14(28)12-19-23-22(31-26-19)24-21(29)18-13-27(16-6-4-3-5-7-16)25-20(18)15-8-10-17(30-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,23,24,26,29).
What are the key properties of 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide?
3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2345621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).