2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid

C61H62N10O31S2 — CID 161190959

About 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid

2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid (PubChem CID 161190959) has the molecular formula C61H62N10O31S2 and a molecular weight of 1495.34 g/mol. Its IUPAC name is 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid
• PubChem CID: 161190959
• Molecular Formula: C61H62N10O31S2
• Molecular Weight: 1495.34 g/mol
• Exact Mass: 1494.30
• IUPAC Name: 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid
• SMILES: Cc1cc(C(=O)O)c(C)o1.Cc1cc(C(=O)O)nn1C.Cc1cc(C(=O)O)no1.O=C(O)C1CCCO1.O=C(O)c1cccnc1.O=C(O)c1ccco1.O=C(O)c1ccno1.O=C(O)c1ccoc1.O=C(O)c1ccsc1.O=C(O)c1cnccn1.O=C(O)c1csnn1.O=C1CCC(C(=O)O)N1
• InChI: InChI=1S/C7H8O3.C6H8N2O2.C6H5NO2.C5H4N2O2.C5H5NO3.C5H7NO3.C5H4O3.C5H8O3.C5H4O3.C5H4O2S.C4H3NO3.C3H2N2O2S/c1-4-3-6(7(8)9)5(2)10-4;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-2-1-3-7-4-5;8-5(9)4-3-6-1-2-7-4;1-3-2-4(5(7)8)6-9-3;7-4-2-1-3(6-4)5(8)9;6-5(7)4-1-2-8-3-4;2*6-5(7)4-2-1-3-8-4;6-5(7)4-1-2-8-3-4;6-4(7)3-1-2-5-8-3;6-3(7)2-1-8-5-4-2/h3H,1-2H3,(H,8,9);3H,1-2H3,(H,9,10);1-4H,(H,8,9);1-3H,(H,8,9);2H,1H3,(H,7,8);3H,1-2H2,(H,6,7)(H,8,9);1-3H,(H,6,7);4H,1-3H2,(H,6,7);2*1-3H,(H,6,7);1-2H,(H,6,7);1H,(H,6,7)
• InChIKey: UTSFUDBFKWZKPE-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 659.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.34
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid?

The IUPAC name of 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid (CID 161190959) is 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid.

What is the SMILES notation for 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid?

The canonical SMILES for 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(C)o1.Cc1cc(C(=O)O)nn1C.Cc1cc(C(=O)O)no1.O=C(O)C1CCCO1.O=C(O)c1cccnc1.O=C(O)c1ccco1.O=C(O)c1ccno1.O=C(O)c1ccoc1.O=C(O)c1ccsc1.O=C(O)c1cnccn1.O=C(O)c1csnn1.O=C1CCC(C(=O)O)N1.

What is the InChIKey of 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid?

The InChIKey is UTSFUDBFKWZKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C6H8N2O2.C6H5NO2.C5H4N2O2.C5H5NO3.C5H7NO3.C5H4O3.C5H8O3.C5H4O3.C5H4O2S.C4H3NO3.C3H2N2O2S/c1-4-3-6(7(8)9)5(2)10-4;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-2-1-3-7-4-5;8-5(9)4-3-6-1-2-7-4;1-3-2-4(5(7)8)6-9-3;7-4-2-1-3(6-4)5(8)9;6-5(7)4-1-2-8-3-4;2*6-5(7)4-2-1-3-8-4;6-5(7)4-1-2-8-3-4;6-4(7)3-1-2-5-8-3;6-3(7)2-1-8-5-4-2/h3H,1-2H3,(H,8,9);3H,1-2H3,(H,9,10);1-4H,(H,8,9);1-3H,(H,8,9);2H,1H3,(H,7,8);3H,1-2H2,(H,6,7)(H,8,9);1-3H,(H,6,7);4H,1-3H2,(H,6,7);2*1-3H,(H,6,7);1-2H,(H,6,7);1H,(H,6,7).

What are the key properties of 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid?

2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid has a molecular weight of 1495.34 g/mol, XLogP of 7.27, 12 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethylfuran-3-carboxylic acid;1,5-dimethylpyrazole-3-carboxylic acid;furan-2-carboxylic acid;furan-3-carboxylic acid;5-methyl-1,2-oxazole-3-carboxylic acid;1,2-oxazole-5-carboxylic acid;oxolane-2-carboxylic acid;5-oxopyrrolidine-2-carboxylic acid;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiadiazole-4-carboxylic acid;thiophene-3-carboxylic acid is sourced from PubChem (CID 161190959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).