5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid

C25H20FN5O5 — CID 507896

IUPAC5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H20FN5O5/c26-18-7-6-15(20-17(25(35)36)13-28-29-20)21-19(18)16(12-27-21)22(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,28,29)(H,35,36)
InChIKeyXHAXMXBOXKFFGU-UHFFFAOYSA-N
MW489.46 g/mol
LogP2.56
Rot. Bonds5

About 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid (PubChem CID 507896) has the molecular formula C25H20FN5O5 and a molecular weight of 489.46 g/mol. Its IUPAC name is 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid
PubChem CID507896
Molecular FormulaC25H20FN5O5
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC Name5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H20FN5O5/c26-18-7-6-15(20-17(25(35)36)13-28-29-20)21-19(18)16(12-27-21)22(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,28,29)(H,35,36)
InChIKeyXHAXMXBOXKFFGU-UHFFFAOYSA-N
XLogP2.56
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3,4-oxadiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507901
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506360
US8785489, 4-{[({5-[2-(2-fluoropyridin-4-yl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 45377003
US8785489, 4-{[({5-[2-(6-fluoropyridin-3-yl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 45377423
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxylic acid
CID 506341
(5-{3-[(4-Benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1H-indol-7-yl}-2H-tetraazol-2-yl)acetic acid
CID 507882
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507903
2-[(5-{3-[(4-Benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1H-indol-7-yl}-2H-tetraazol-2-yl)methyl]benzoic acid
CID 507962
4-[(5-{3-[(4-Benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1H-indol-7-yl}-2H-tetraazol-2-yl)methyl]benzoic acid
CID 507970
[2-(diethylamino)-2-oxo-ethyl] 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-3-carboxylate
CID 507997
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 15958788

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid (CID 507896) is 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is XHAXMXBOXKFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O5/c26-18-7-6-15(20-17(25(35)36)13-28-29-20)21-19(18)16(12-27-21)22(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,28,29)(H,35,36).
What are the key properties of 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid?
5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 489.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 507896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).