1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C24H23N7O4 — CID 15958805

IUPAC1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2ccc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C24H23N7O4/c1-35-17-14-27-22(31-8-7-18(25)28-31)20-19(17)16(13-26-20)21(32)24(34)30-11-9-29(10-12-30)23(33)15-5-3-2-4-6-15/h2-8,13-14,26H,9-12H2,1H3,(H2,25,28)
InChIKeyFDUCPXBMNVESSO-UHFFFAOYSA-N
MW473.49 g/mol
LogP1.51
Rot. Bonds5

About 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 15958805) has the molecular formula C24H23N7O4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID15958805
Molecular FormulaC24H23N7O4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2ccc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C24H23N7O4/c1-35-17-14-27-22(31-8-7-18(25)28-31)20-19(17)16(13-26-20)21(32)24(34)30-11-9-29(10-12-30)23(33)15-5-3-2-4-6-15/h2-8,13-14,26H,9-12H2,1H3,(H2,25,28)
InChIKeyFDUCPXBMNVESSO-UHFFFAOYSA-N
XLogP1.51
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 15958805) is 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is COc1cnc(-n2ccc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is FDUCPXBMNVESSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4/c1-35-17-14-27-22(31-8-7-18(25)28-31)20-19(17)16(13-26-20)21(32)24(34)30-11-9-29(10-12-30)23(33)15-5-3-2-4-6-15/h2-8,13-14,26H,9-12H2,1H3,(H2,25,28).
What are the key properties of 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 473.49 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 15958805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).