[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C15H14FN3O3 — CID 18078044

IUPAC[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C15H14FN3O3/c1-9-7-18-13(8-17-9)15(21)22-10(2)14(20)19-12-5-3-11(16)4-6-12/h3-8,10H,1-2H3,(H,19,20)
InChIKeyPGBKRJUVXMRAPP-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.11
Rot. Bonds4

About [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 18078044) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID18078044
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C15H14FN3O3/c1-9-7-18-13(8-17-9)15(21)22-10(2)14(20)19-12-5-3-11(16)4-6-12/h3-8,10H,1-2H3,(H,19,20)
InChIKeyPGBKRJUVXMRAPP-UHFFFAOYSA-N
XLogP2.11
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
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[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950106
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
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[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 42972971
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2637976
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 18199682
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 6915245
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 6915447
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950162
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 18078044) is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2)cn1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is PGBKRJUVXMRAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-9-7-18-13(8-17-9)15(21)22-10(2)14(20)19-12-5-3-11(16)4-6-12/h3-8,10H,1-2H3,(H,19,20).
What are the key properties of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 303.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 18078044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).