2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C21H18ClN5O3S — CID 1253074

IUPAC2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18ClN5O3S/c1-13-18(20(29)27(26(13)2)16-9-4-3-5-10-16)23-17(28)12-31-21-25-24-19(30-21)14-7-6-8-15(22)11-14/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyKFNGCERQQLPGKC-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.92
Rot. Bonds6

About 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 1253074) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID1253074
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC Name2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18ClN5O3S/c1-13-18(20(29)27(26(13)2)16-9-4-3-5-10-16)23-17(28)12-31-21-25-24-19(30-21)14-7-6-8-15(22)11-14/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyKFNGCERQQLPGKC-UHFFFAOYSA-N
XLogP3.92
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 1253074) is 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is KFNGCERQQLPGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-13-18(20(29)27(26(13)2)16-9-4-3-5-10-16)23-17(28)12-31-21-25-24-19(30-21)14-7-6-8-15(22)11-14/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 455.93 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 1253074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).