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

C20H17N5O4S2 — CID 2816324

IUPACethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C20H17N5O4S2/c1-2-28-19(27)14-11-21-25(13-7-4-3-5-8-13)17(14)22-16(26)12-31-20-24-23-18(29-20)15-9-6-10-30-15/h3-11H,2,12H2,1H3,(H,22,26)
InChIKeyYJMGVHZXTWSYCO-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.89
Rot. Bonds8

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

ethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate (PubChem CID 2816324) has the molecular formula C20H17N5O4S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate
PubChem CID2816324
Molecular FormulaC20H17N5O4S2
Molecular Weight455.52 g/mol
Exact Mass455.07
IUPAC Nameethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C20H17N5O4S2/c1-2-28-19(27)14-11-21-25(13-7-4-3-5-8-13)17(14)22-16(26)12-31-20-24-23-18(29-20)15-9-6-10-30-15/h3-11H,2,12H2,1H3,(H,22,26)
InChIKeyYJMGVHZXTWSYCO-UHFFFAOYSA-N
XLogP3.89
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 5-[({[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2816323
Ethyl 5-(thiophene-2-amido)-1-[2-(thiophene-2-carbonyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 3245192
Ethyl 1-phenyl-5-(2-thienylcarbonylamino)pyrazole-4-carboxylate
CID 741701
US10118930, Example 288
CID 137018739
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16280428
diethyl 5-(2-((1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 135470144
ethyl 3-amino-5-anilino-4-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)thiophene-2-carboxylate
CID 145980505
Ethyl 1-phenyl-5-[[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate
CID 2816021
N-(5-methyl-2-phenylpyrazol-3-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2816026
Methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]thiophene-2-carboxylate
CID 20892702
ethyl 2-(2-((4-oxo-1-(p-tolyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135479000
diethyl 3-methyl-5-(2-((4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 135545049

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate (CID 2816324) is ethyl 1-phenyl-5-[[2-[(5-thiophen-2-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-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)o1.
What is the InChIKey of ethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate?
The InChIKey is YJMGVHZXTWSYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S2/c1-2-28-19(27)14-11-21-25(13-7-4-3-5-8-13)17(14)22-16(26)12-31-20-24-23-18(29-20)15-9-6-10-30-15/h3-11H,2,12H2,1H3,(H,22,26).
What are the key properties of ethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate?
ethyl 1-phenyl-5-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate has a molecular weight of 455.52 g/mol, XLogP of 3.89, 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-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 2816324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).