[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone

C21H20N6OS — CID 90502434

IUPAC[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2snnc2C)C3)cc1C
InChIInChI=1S/C21H20N6OS/c1-13-6-7-16(10-14(13)2)27-20(25-8-4-5-9-25)17-11-26(12-18(17)23-27)21(28)19-15(3)22-24-29-19/h4-10H,11-12H2,1-3H3
InChIKeyLSTACXBXNJDXRX-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.60
Rot. Bonds3

About [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone

[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 90502434) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID90502434
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2snnc2C)C3)cc1C
InChIInChI=1S/C21H20N6OS/c1-13-6-7-16(10-14(13)2)27-20(25-8-4-5-9-25)17-11-26(12-18(17)23-27)21(28)19-15(3)22-24-29-19/h4-10H,11-12H2,1-3H3
InChIKeyLSTACXBXNJDXRX-UHFFFAOYSA-N
XLogP3.60
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone (CID 90502434) is [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2snnc2C)C3)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is LSTACXBXNJDXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-13-6-7-16(10-14(13)2)27-20(25-8-4-5-9-25)17-11-26(12-18(17)23-27)21(28)19-15(3)22-24-29-19/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone?
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 404.50 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 90502434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).