3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid

C16H15N5O3 — CID 141303710

IUPAC3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid
SMILESCCc1nc2ccccc2nc1-c1cc(NC(=O)CC(=O)O)n[nH]1
InChIInChI=1S/C16H15N5O3/c1-2-9-16(18-11-6-4-3-5-10(11)17-9)12-7-13(21-20-12)19-14(22)8-15(23)24/h3-7H,2,8H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyRVDMTHDMFMCWLA-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.00
Rot. Bonds5

About 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid

3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid (PubChem CID 141303710) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid
PubChem CID141303710
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid
SMILESCCc1nc2ccccc2nc1-c1cc(NC(=O)CC(=O)O)n[nH]1
InChIInChI=1S/C16H15N5O3/c1-2-9-16(18-11-6-4-3-5-10(11)17-9)12-7-13(21-20-12)19-14(22)8-15(23)24/h3-7H,2,8H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyRVDMTHDMFMCWLA-UHFFFAOYSA-N
XLogP2.00
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid (CID 141303710) is 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid is CCc1nc2ccccc2nc1-c1cc(NC(=O)CC(=O)O)n[nH]1.
What is the InChIKey of 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid?
The InChIKey is RVDMTHDMFMCWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-2-9-16(18-11-6-4-3-5-10(11)17-9)12-7-13(21-20-12)19-14(22)8-15(23)24/h3-7H,2,8H2,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid?
3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid has a molecular weight of 325.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-ethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 141303710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).