1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C24H22N6O4 — CID 5280161

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2ccn[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C24H22N6O4/c1-34-18-14-26-20(17-7-8-27-28-17)21-19(18)16(13-25-21)22(31)24(33)30-11-9-29(10-12-30)23(32)15-5-3-2-4-6-15/h2-8,13-14,25H,9-12H2,1H3,(H,27,28)
InChIKeyONTWBTUBVAJZCV-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.13
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280161) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280161
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2ccn[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C24H22N6O4/c1-34-18-14-26-20(17-7-8-27-28-17)21-19(18)16(13-25-21)22(31)24(33)30-11-9-29(10-12-30)23(32)15-5-3-2-4-6-15/h2-8,13-14,25H,9-12H2,1H3,(H,27,28)
InChIKeyONTWBTUBVAJZCV-UHFFFAOYSA-N
XLogP2.13
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280161) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-c2ccn[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is ONTWBTUBVAJZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-34-18-14-26-20(17-7-8-27-28-17)21-19(18)16(13-25-21)22(31)24(33)30-11-9-29(10-12-30)23(32)15-5-3-2-4-6-15/h2-8,13-14,25H,9-12H2,1H3,(H,27,28).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 458.48 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).