4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H21N5O2S2 — CID 2532054

IUPAC4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(C(=O)CSc2nncs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N5O2S2/c1-13-10-17(18(27)11-29-21-23-22-12-30-21)14(2)25(13)19-15(3)24(4)26(20(19)28)16-8-6-5-7-9-16/h5-10,12H,11H2,1-4H3
InChIKeyMGGIWMQPXVTQIB-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.72
Rot. Bonds6

About 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2532054) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2532054
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(C(=O)CSc2nncs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N5O2S2/c1-13-10-17(18(27)11-29-21-23-22-12-30-21)14(2)25(13)19-15(3)24(4)26(20(19)28)16-8-6-5-7-9-16/h5-10,12H,11H2,1-4H3
InChIKeyMGGIWMQPXVTQIB-UHFFFAOYSA-N
XLogP3.72
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2532054) is 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is MGGIWMQPXVTQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-13-10-17(18(27)11-29-21-23-22-12-30-21)14(2)25(13)19-15(3)24(4)26(20(19)28)16-8-6-5-7-9-16/h5-10,12H,11H2,1-4H3.
What are the key properties of 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 439.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2532054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).