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

C23H18N6OS — CID 90502048

IUPAC2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc3nsnc3c1)C2
InChIInChI=1S/C23H18N6OS/c1-15-6-2-3-7-21(15)29-22(27-10-4-5-11-27)17-13-28(14-20(17)24-29)23(30)16-8-9-18-19(12-16)26-31-25-18/h2-12H,13-14H2,1H3
InChIKeyDQEGCHMGYNOYEZ-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.13
Rot. Bonds3

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

2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 90502048) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
PubChem CID90502048
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc3nsnc3c1)C2
InChIInChI=1S/C23H18N6OS/c1-15-6-2-3-7-21(15)29-22(27-10-4-5-11-27)17-13-28(14-20(17)24-29)23(30)16-8-9-18-19(12-16)26-31-25-18/h2-12H,13-14H2,1H3
InChIKeyDQEGCHMGYNOYEZ-UHFFFAOYSA-N
XLogP4.13
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-fluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501940
N-[4-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]acetamide
CID 90501873
[2-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501874
(2,6-difluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501948
3-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyridazin-6-one
CID 56724298
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 90501990
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 90501914
(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501861
[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-phenyloxan-4-yl)methanone
CID 90502049
2-(3-methylphenoxy)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501984
(3,4-difluorophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 56724291

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 90502048) is 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccc3nsnc3c1)C2.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The InChIKey is DQEGCHMGYNOYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c1-15-6-2-3-7-21(15)29-22(27-10-4-5-11-27)17-13-28(14-20(17)24-29)23(30)16-8-9-18-19(12-16)26-31-25-18/h2-12H,13-14H2,1H3.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 426.51 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 90502048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).