2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane

C53H70BrN9O5Sn — CID 157074327

IUPAC2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)C1=NCc2cnc(C)cc21.CC(=O)c1nn(CC(=O)O)c2cnc(C)cc12.Cc1cc2c(cn1)CN=C2.Cc1cc2c(cn1)CN=C2Br
InChIInChI=1S/C11H11N3O3.C10H10N2O.C8H7BrN2.C8H8N2.C4H7O.3C4H9.Sn/c1-6-3-8-9(4-12-6)14(5-10(16)17)13-11(8)7(2)15;1-6-3-9-8(4-11-6)5-12-10(9)7(2)13;1-5-2-7-6(3-10-5)4-11-8(7)9;1-6-2-7-3-9-4-8(7)5-10-6;1-3-5-4-2;3*1-3-4-2;/h3-4H,5H2,1-2H3,(H,16,17);3-4H,5H2,1-2H3;2-3H,4H2,1H3;2-3,5H,4H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyACUIYLCETARCPN-UHFFFAOYSA-N
MW1111.82 g/mol
LogP11.60
Rot. Bonds16

About 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane

2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane (PubChem CID 157074327) has the molecular formula C53H70BrN9O5Sn and a molecular weight of 1111.82 g/mol. Its IUPAC name is 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane
PubChem CID157074327
Molecular FormulaC53H70BrN9O5Sn
Molecular Weight1111.82 g/mol
Exact Mass1111.37
IUPAC Name2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)C1=NCc2cnc(C)cc21.CC(=O)c1nn(CC(=O)O)c2cnc(C)cc12.Cc1cc2c(cn1)CN=C2.Cc1cc2c(cn1)CN=C2Br
InChIInChI=1S/C11H11N3O3.C10H10N2O.C8H7BrN2.C8H8N2.C4H7O.3C4H9.Sn/c1-6-3-8-9(4-12-6)14(5-10(16)17)13-11(8)7(2)15;1-6-3-9-8(4-11-6)5-12-10(9)7(2)13;1-5-2-7-6(3-10-5)4-11-8(7)9;1-6-2-7-3-9-4-8(7)5-10-6;1-3-5-4-2;3*1-3-4-2;/h3-4H,5H2,1-2H3,(H,16,17);3-4H,5H2,1-2H3;2-3H,4H2,1H3;2-3,5H,4H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyACUIYLCETARCPN-UHFFFAOYSA-N
XLogP11.60
TPSA187.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.82
LogP ≤ 511.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane with MolForge

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Related Compounds

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butyl 2-[3-acetyl-5-(2-chloropyrimidin-5-yl)indazol-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane (CID 157074327) is 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)C1=NCc2cnc(C)cc21.CC(=O)c1nn(CC(=O)O)c2cnc(C)cc12.Cc1cc2c(cn1)CN=C2.Cc1cc2c(cn1)CN=C2Br.
What is the InChIKey of 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is ACUIYLCETARCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3.C10H10N2O.C8H7BrN2.C8H8N2.C4H7O.3C4H9.Sn/c1-6-3-8-9(4-12-6)14(5-10(16)17)13-11(8)7(2)15;1-6-3-9-8(4-11-6)5-12-10(9)7(2)13;1-5-2-7-6(3-10-5)4-11-8(7)9;1-6-2-7-3-9-4-8(7)5-10-6;1-3-5-4-2;3*1-3-4-2;/h3-4H,5H2,1-2H3,(H,16,17);3-4H,5H2,1-2H3;2-3H,4H2,1H3;2-3,5H,4H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane?
2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 1111.82 g/mol, XLogP of 11.60, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;1-bromo-6-methyl-3H-pyrrolo[3,4-c]pyridine;6-methyl-3H-pyrrolo[3,4-c]pyridine;1-(6-methyl-3H-pyrrolo[3,4-c]pyridin-1-yl)ethanone;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 157074327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).