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

C22H23N5O2S2 — CID 2507342

IUPAC4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1
InChIInChI=1S/C22H23N5O2S2/c1-13-11-18(19(28)12-30-22-24-23-16(4)31-22)14(2)26(13)20-15(3)25(5)27(21(20)29)17-9-7-6-8-10-17/h6-11H,12H2,1-5H3
InChIKeyRAXNOIHLFKEYSP-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.03
Rot. Bonds6

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

4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2507342) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2507342
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Name4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1
InChIInChI=1S/C22H23N5O2S2/c1-13-11-18(19(28)12-30-22-24-23-16(4)31-22)14(2)26(13)20-15(3)25(5)27(21(20)29)17-9-7-6-8-10-17/h6-11H,12H2,1-5H3
InChIKeyRAXNOIHLFKEYSP-UHFFFAOYSA-N
XLogP4.03
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2507482
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532010
4-[3-[2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2535416
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
1-(1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((5-methyl-1,3,4-thiadiazol-2-yl)thio)ethanone
CID 984027
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 4814566
2-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135449384
4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2468231
1-[2,5-Dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8098430
2-[(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 9103647
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16290925
4-[2,5-Dimethyl-3-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 16291792

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2507342) is 4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1.
What is the InChIKey of 4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RAXNOIHLFKEYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-13-11-18(19(28)12-30-22-24-23-16(4)31-22)14(2)26(13)20-15(3)25(5)27(21(20)29)17-9-7-6-8-10-17/h6-11H,12H2,1-5H3.
What are the key properties of 4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2,5-dimethyl-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 453.59 g/mol, XLogP of 4.03, 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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2507342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).