1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione

C24H22N8O3 — CID 73334716

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CC4C=NN(c5ccccc5)C4C3)c12
InChIInChI=1S/C24H22N8O3/c1-14-27-13-31(29-14)23-21-20(19(35-2)10-26-23)17(9-25-21)22(33)24(34)30-11-15-8-28-32(18(15)12-30)16-6-4-3-5-7-16/h3-10,13,15,18,25H,11-12H2,1-2H3
InChIKeySXJGOUFLNKZCBV-UHFFFAOYSA-N
MW470.49 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione (PubChem CID 73334716) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione
PubChem CID73334716
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CC4C=NN(c5ccccc5)C4C3)c12
InChIInChI=1S/C24H22N8O3/c1-14-27-13-31(29-14)23-21-20(19(35-2)10-26-23)17(9-25-21)22(33)24(34)30-11-15-8-28-32(18(15)12-30)16-6-4-3-5-7-16/h3-10,13,15,18,25H,11-12H2,1-2H3
InChIKeySXJGOUFLNKZCBV-UHFFFAOYSA-N
XLogP1.98
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione (CID 73334716) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CC4C=NN(c5ccccc5)C4C3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione?
The InChIKey is SXJGOUFLNKZCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3/c1-14-27-13-31(29-14)23-21-20(19(35-2)10-26-23)17(9-25-21)22(33)24(34)30-11-15-8-28-32(18(15)12-30)16-6-4-3-5-7-16/h3-10,13,15,18,25H,11-12H2,1-2H3.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione has a molecular weight of 470.49 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5-yl)ethane-1,2-dione is sourced from PubChem (CID 73334716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).