ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate

C21H18N6O4S — CID 2816021

IUPACethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C21H18N6O4S/c1-2-30-20(29)16-12-23-27(15-6-4-3-5-7-15)18(16)24-17(28)13-32-21-26-25-19(31-21)14-8-10-22-11-9-14/h3-12H,2,13H2,1H3,(H,24,28)
InChIKeyLXMASETXFJYXRL-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.22
Rot. Bonds8

About ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate

ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate (PubChem CID 2816021) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate
PubChem CID2816021
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Nameethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccncc2)o1
InChIInChI=1S/C21H18N6O4S/c1-2-30-20(29)16-12-23-27(15-6-4-3-5-7-15)18(16)24-17(28)13-32-21-26-25-19(31-21)14-8-10-22-11-9-14/h3-12H,2,13H2,1H3,(H,24,28)
InChIKeyLXMASETXFJYXRL-UHFFFAOYSA-N
XLogP3.22
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate (CID 2816021) is ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccncc2)o1.
What is the InChIKey of ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate?
The InChIKey is LXMASETXFJYXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-2-30-20(29)16-12-23-27(15-6-4-3-5-7-15)18(16)24-17(28)13-32-21-26-25-19(31-21)14-8-10-22-11-9-14/h3-12H,2,13H2,1H3,(H,24,28).
What are the key properties of ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate?
ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 2816021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).