5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate

C23H26N6O5S — CID 68643585

IUPAC5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate
SMILESCOc1ccc(N2CCc3c(-n4ccc(N5CC[N+](C)(C(=O)[O-])S5(=O)=O)n4)cc(C)nc32)c(C)c1
InChIInChI=1S/C23H26N6O5S/c1-15-13-17(34-4)5-6-19(15)26-9-7-18-20(14-16(2)24-22(18)26)27-10-8-21(25-27)28-11-12-29(3,23(30)31)35(28,32)33/h5-6,8,10,13-14H,7,9,11-12H2,1-4H3
InChIKeyOHAFJXRKXPLMHQ-UHFFFAOYSA-N
MW498.57 g/mol
LogP1.44
Rot. Bonds4

About 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate

5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate (PubChem CID 68643585) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate.

Molecular Properties

Compound Name5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate
PubChem CID68643585
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate
SMILESCOc1ccc(N2CCc3c(-n4ccc(N5CC[N+](C)(C(=O)[O-])S5(=O)=O)n4)cc(C)nc32)c(C)c1
InChIInChI=1S/C23H26N6O5S/c1-15-13-17(34-4)5-6-19(15)26-9-7-18-20(14-16(2)24-22(18)26)27-10-8-21(25-27)28-11-12-29(3,23(30)31)35(28,32)33/h5-6,8,10,13-14H,7,9,11-12H2,1-4H3
InChIKeyOHAFJXRKXPLMHQ-UHFFFAOYSA-N
XLogP1.44
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]amino]acetate
CID 67311686
[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate
CID 87669165
1-[(4-methoxyphenyl)methyl]-3-[1-[1-(2-methoxy-4-pyrazol-1-ylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one
CID 67312128
4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 67311821
1-[3-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]imidazolidin-2-one
CID 11983543
1-(4-ethoxy-2-methylphenyl)-4-iodo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 25157511
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]imidazolidin-2-one
CID 67312116
5-methoxy-2-(3-methylpyrazol-1-yl)benzoic acid
CID 56754647
1-(4-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 25155815
methyl 5-amino-1-(4-methoxy-2-methylphenyl)imidazole-4-carboxylate
CID 103545395
1-[1-[2-chloro-3-(2-hydroxypropyl)-6-methyl-4-pyridinyl]pyrazol-3-yl]-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one
CID 87351644
3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 69047763

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate?
The IUPAC name of 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate (CID 68643585) is 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate.
What is the SMILES notation for 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate?
The canonical SMILES for 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate is COc1ccc(N2CCc3c(-n4ccc(N5CC[N+](C)(C(=O)[O-])S5(=O)=O)n4)cc(C)nc32)c(C)c1.
What is the InChIKey of 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate?
The InChIKey is OHAFJXRKXPLMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-15-13-17(34-4)5-6-19(15)26-9-7-18-20(14-16(2)24-22(18)26)27-10-8-21(25-27)28-11-12-29(3,23(30)31)35(28,32)33/h5-6,8,10,13-14H,7,9,11-12H2,1-4H3.
What are the key properties of 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate?
5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate is sourced from PubChem (CID 68643585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).