3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid

C16H12F3N5O3 — CID 71148237

IUPAC3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid
SMILESCc1nc2ccc(C(F)(F)F)cc2nc1-c1cc(NC(=O)CC(=O)O)n[nH]1
InChIInChI=1S/C16H12F3N5O3/c1-7-15(11-5-12(24-23-11)22-13(25)6-14(26)27)21-10-4-8(16(17,18)19)2-3-9(10)20-7/h2-5H,6H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyRRJWLBXMICQRHC-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.76
Rot. Bonds4

About 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid

3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid (PubChem CID 71148237) has the molecular formula C16H12F3N5O3 and a molecular weight of 379.30 g/mol. Its IUPAC name is 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid
PubChem CID71148237
Molecular FormulaC16H12F3N5O3
Molecular Weight379.30 g/mol
Exact Mass379.09
IUPAC Name3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid
SMILESCc1nc2ccc(C(F)(F)F)cc2nc1-c1cc(NC(=O)CC(=O)O)n[nH]1
InChIInChI=1S/C16H12F3N5O3/c1-7-15(11-5-12(24-23-11)22-13(25)6-14(26)27)21-10-4-8(16(17,18)19)2-3-9(10)20-7/h2-5H,6H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyRRJWLBXMICQRHC-UHFFFAOYSA-N
XLogP2.76
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.76
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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Related Compounds

ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate
CID 67406909
ethyl 3-{[3-(7-fluoro-3-methylquinoxalin-2-yl)-1H-pyrazol-5-yl]amino}-3-oxopropanoate
CID 67408315
ethyl 3-[[5-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67409141
ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67409501
N-[2-(difluoromethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-8-yl]acetamide
CID 123201413
2-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-7-hydroxy-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136403152
7-hydroxy-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136593857
Ethyl 3-[[3-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412830
Ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412832
ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67406008
ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67406690
ethyl 3-{[3-(3-methylquinoxalin-2-yl)-1H-pyrazol-5-yl]amino}-3-oxopropanoate
CID 67406883

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid (CID 71148237) is 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid is Cc1nc2ccc(C(F)(F)F)cc2nc1-c1cc(NC(=O)CC(=O)O)n[nH]1.
What is the InChIKey of 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid?
The InChIKey is RRJWLBXMICQRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O3/c1-7-15(11-5-12(24-23-11)22-13(25)6-14(26)27)21-10-4-8(16(17,18)19)2-3-9(10)20-7/h2-5H,6H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid?
3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid has a molecular weight of 379.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 71148237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).