4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid

C20H21N7O4 — CID 146242974

IUPAC4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESO=CCCc1cn(-c2ccc(-n3ccnn3)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C20H21N7O4/c28-13-1-2-15-14-26(16-3-5-17(6-4-16)27-8-7-21-23-27)19(29)18(22-15)24-9-11-25(12-10-24)20(30)31/h3-8,13-14H,1-2,9-12H2,(H,30,31)
InChIKeyCSXLAMNPIRBNJB-UHFFFAOYSA-N
MW423.43 g/mol
LogP0.74
Rot. Bonds6

About 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid

4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146242974) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID146242974
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESO=CCCc1cn(-c2ccc(-n3ccnn3)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C20H21N7O4/c28-13-1-2-15-14-26(16-3-5-17(6-4-16)27-8-7-21-23-27)19(29)18(22-15)24-9-11-25(12-10-24)20(30)31/h3-8,13-14H,1-2,9-12H2,(H,30,31)
InChIKeyCSXLAMNPIRBNJB-UHFFFAOYSA-N
XLogP0.74
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 159323141
CID 159323141
tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146252114
[(2R)-2-(4-fluorophenyl)cyclopropyl]methylidene-[3-[6-(4-methylpiperazin-1-yl)-5-oxo-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]propyl]azanium
CID 153362988
3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146243049
4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242998
5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal
CID 158664115
tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251848
1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146251830
ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperazine-1-carboxamide;1-[3-oxo-6-(3-oxopropyl)-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]piperidine-4-carboxamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
CID 158957907
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243087
1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117431069

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid (CID 146242974) is 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid is O=CCCc1cn(-c2ccc(-n3ccnn3)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is CSXLAMNPIRBNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c28-13-1-2-15-14-26(16-3-5-17(6-4-16)27-8-7-21-23-27)19(29)18(22-15)24-9-11-25(12-10-24)20(30)31/h3-8,13-14H,1-2,9-12H2,(H,30,31).
What are the key properties of 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid?
4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-6-(3-oxopropyl)-4-[4-(triazol-1-yl)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146242974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).