1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid

C23H19N7O5 — CID 25024122

IUPAC1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C23H19N7O5/c31-19(22(33)29-10-8-28(9-11-29)21(32)14-4-2-1-3-5-14)15-12-24-18-17(15)25-13-26-20(18)30-7-6-16(27-30)23(34)35/h1-7,12-13,24H,8-11H2,(H,34,35)
InChIKeyFYEYBARBHKRANY-UHFFFAOYSA-N
MW473.45 g/mol
LogP1.01
Rot. Bonds5

About 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid (PubChem CID 25024122) has the molecular formula C23H19N7O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
PubChem CID25024122
Molecular FormulaC23H19N7O5
Molecular Weight473.45 g/mol
Exact Mass473.14
IUPAC Name1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C23H19N7O5/c31-19(22(33)29-10-8-28(9-11-29)21(32)14-4-2-1-3-5-14)15-12-24-18-17(15)25-13-26-20(18)30-7-6-16(27-30)23(34)35/h1-7,12-13,24H,8-11H2,(H,34,35)
InChIKeyFYEYBARBHKRANY-UHFFFAOYSA-N
XLogP1.01
TPSA154.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 51.01
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-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid (CID 25024122) is 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The InChIKey is FYEYBARBHKRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O5/c31-19(22(33)29-10-8-28(9-11-29)21(32)14-4-2-1-3-5-14)15-12-24-18-17(15)25-13-26-20(18)30-7-6-16(27-30)23(34)35/h1-7,12-13,24H,8-11H2,(H,34,35).
What are the key properties of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid?
1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid has a molecular weight of 473.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 25024122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).