ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate

C17H17N5O3S2 — CID 4559507

IUPACethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(C)s1
InChIInChI=1S/C17H17N5O3S2/c1-3-25-16(24)13-9-18-22(12-7-5-4-6-8-12)15(13)19-14(23)10-26-17-21-20-11(2)27-17/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKeyXDSPYQADIJLUSV-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.94
Rot. Bonds7

About ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 4559507) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID4559507
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(C)s1
InChIInChI=1S/C17H17N5O3S2/c1-3-25-16(24)13-9-18-22(12-7-5-4-6-8-12)15(13)19-14(23)10-26-17-21-20-11(2)27-17/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKeyXDSPYQADIJLUSV-UHFFFAOYSA-N
XLogP2.94
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate (CID 4559507) is ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(C)s1.
What is the InChIKey of ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is XDSPYQADIJLUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-3-25-16(24)13-9-18-22(12-7-5-4-6-8-12)15(13)19-14(23)10-26-17-21-20-11(2)27-17/h4-9H,3,10H2,1-2H3,(H,19,23).
What are the key properties of ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4559507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).