6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid

C92H114N15O27PS — CID 157151704

IUPAC6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid
SMILESCC(=O)c1cccc(C(=O)O)n1.CC(C)(C)n1ccc(C(=O)O)n1.CCC(CC)n1ccc(C(=O)O)n1.CCCCC(CC)Cc1cccc(C(=O)O)n1.CCCCn1ccc(C(=O)O)n1.COc1cccc(C(=O)O)n1.Cc1cccc(C(=O)O)n1.Cc1cccc(P(=O)(O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccn(C23CC4CC(CC(C4)C2)C3)n1.O=C(O)c1nccs1
InChIInChI=1S/C14H18N2O2.C14H21NO2.C9H14N2O2.2C8H12N2O2.C8H7NO3.C7H5NO4.C7H7NO3.C7H7NO2.C6H8NO3P.C4H3NO2S/c17-13(18)12-1-2-16(15-12)14-6-9-3-10(7-14)5-11(4-9)8-14;1-3-5-7-11(4-2)10-12-8-6-9-13(15-12)14(16)17;1-3-7(4-2)11-6-5-8(10-11)9(12)13;1-8(2,3)10-5-4-6(9-10)7(11)12;1-2-3-5-10-6-4-7(9-10)8(11)12;1-5(10)6-3-2-4-7(9-6)8(11)12;9-6(10)4-2-1-3-5(8-4)7(11)12;1-11-6-4-2-3-5(8-6)7(9)10;1-5-3-2-4-6(8-5)7(9)10;1-5-3-2-4-6(7-5)11(8,9)10;6-4(7)3-5-1-2-8-3/h1-2,9-11H,3-8H2,(H,17,18);6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,17);5-7H,3-4H2,1-2H3,(H,12,13);4-5H,1-3H3,(H,11,12);4,6H,2-3,5H2,1H3,(H,11,12);2-4H,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12);2-4H,1H3,(H,9,10);2-4H,1H3,(H,9,10);2-4H,1H3,(H2,8,9,10);1-2H,(H,6,7)
InChIKeyALIDSZNFHARXGS-UHFFFAOYSA-N
MW1925.04 g/mol
LogP15.08
Rot. Bonds27

About 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid

6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid (PubChem CID 157151704) has the molecular formula C92H114N15O27PS and a molecular weight of 1925.04 g/mol. Its IUPAC name is 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid
PubChem CID157151704
Molecular FormulaC92H114N15O27PS
Molecular Weight1925.04 g/mol
Exact Mass1923.75
IUPAC Name6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid
SMILESCC(=O)c1cccc(C(=O)O)n1.CC(C)(C)n1ccc(C(=O)O)n1.CCC(CC)n1ccc(C(=O)O)n1.CCCCC(CC)Cc1cccc(C(=O)O)n1.CCCCn1ccc(C(=O)O)n1.COc1cccc(C(=O)O)n1.Cc1cccc(C(=O)O)n1.Cc1cccc(P(=O)(O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccn(C23CC4CC(CC(C4)C2)C3)n1.O=C(O)c1nccs1
InChIInChI=1S/C14H18N2O2.C14H21NO2.C9H14N2O2.2C8H12N2O2.C8H7NO3.C7H5NO4.C7H7NO3.C7H7NO2.C6H8NO3P.C4H3NO2S/c17-13(18)12-1-2-16(15-12)14-6-9-3-10(7-14)5-11(4-9)8-14;1-3-5-7-11(4-2)10-12-8-6-9-13(15-12)14(16)17;1-3-7(4-2)11-6-5-8(10-11)9(12)13;1-8(2,3)10-5-4-6(9-10)7(11)12;1-2-3-5-10-6-4-7(9-10)8(11)12;1-5(10)6-3-2-4-7(9-6)8(11)12;9-6(10)4-2-1-3-5(8-4)7(11)12;1-11-6-4-2-3-5(8-6)7(9)10;1-5-3-2-4-6(8-5)7(9)10;1-5-3-2-4-6(7-5)11(8,9)10;6-4(7)3-5-1-2-8-3/h1-2,9-11H,3-8H2,(H,17,18);6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,17);5-7H,3-4H2,1-2H3,(H,12,13);4-5H,1-3H3,(H,11,12);4,6H,2-3,5H2,1H3,(H,11,12);2-4H,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12);2-4H,1H3,(H,9,10);2-4H,1H3,(H,9,10);2-4H,1H3,(H2,8,9,10);1-2H,(H,6,7)
InChIKeyALIDSZNFHARXGS-UHFFFAOYSA-N
XLogP15.08
TPSA655.64 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001925.04
LogP ≤ 515.08
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-Acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid;6-(2,6-dimethylphenyl)pyridine-2-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;methane;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;2-methyl-1,3-thiazole-4-carboxylic acid;4-pentan-3-yl-1,3-thiazole-2-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid
CID 158399937
4-[4-(Difluoromethyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(4-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;4-(4-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylic acid
CID 159760346
4-[4-(Difluoromethyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(4-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;4-(4-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid
CID 160448578
4-[4-(Difluoromethyl)-5-methyl-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(4-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;4-(4-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
CID 160613040
6-Acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid;6-(2,6-dimethylphenyl)pyridine-2-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;1-methylpyrazole-3-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;6-pentan-3-ylpyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid
CID 161446341
Disodium;2-hydroxy-1-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(6-methylpyrazin-2-yl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrazol-5-yl]ethanone;4-(6-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(6-methylpyrazin-2-yl)pyrazole-5-carboxylate;1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-5-carboxylic acid
CID 161478501
Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(6-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
CID 161672692

Frequently Asked Questions

What is the IUPAC name of 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid?
The IUPAC name of 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid (CID 157151704) is 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid is CC(=O)c1cccc(C(=O)O)n1.CC(C)(C)n1ccc(C(=O)O)n1.CCC(CC)n1ccc(C(=O)O)n1.CCCCC(CC)Cc1cccc(C(=O)O)n1.CCCCn1ccc(C(=O)O)n1.COc1cccc(C(=O)O)n1.Cc1cccc(C(=O)O)n1.Cc1cccc(P(=O)(O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccn(C23CC4CC(CC(C4)C2)C3)n1.O=C(O)c1nccs1.
What is the InChIKey of 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid?
The InChIKey is ALIDSZNFHARXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C14H21NO2.C9H14N2O2.2C8H12N2O2.C8H7NO3.C7H5NO4.C7H7NO3.C7H7NO2.C6H8NO3P.C4H3NO2S/c17-13(18)12-1-2-16(15-12)14-6-9-3-10(7-14)5-11(4-9)8-14;1-3-5-7-11(4-2)10-12-8-6-9-13(15-12)14(16)17;1-3-7(4-2)11-6-5-8(10-11)9(12)13;1-8(2,3)10-5-4-6(9-10)7(11)12;1-2-3-5-10-6-4-7(9-10)8(11)12;1-5(10)6-3-2-4-7(9-6)8(11)12;9-6(10)4-2-1-3-5(8-4)7(11)12;1-11-6-4-2-3-5(8-6)7(9)10;1-5-3-2-4-6(8-5)7(9)10;1-5-3-2-4-6(7-5)11(8,9)10;6-4(7)3-5-1-2-8-3/h1-2,9-11H,3-8H2,(H,17,18);6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,17);5-7H,3-4H2,1-2H3,(H,12,13);4-5H,1-3H3,(H,11,12);4,6H,2-3,5H2,1H3,(H,11,12);2-4H,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12);2-4H,1H3,(H,9,10);2-4H,1H3,(H,9,10);2-4H,1H3,(H2,8,9,10);1-2H,(H,6,7).
What are the key properties of 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid?
6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid has a molecular weight of 1925.04 g/mol, XLogP of 15.08, 27 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetylpyridine-2-carboxylic acid;1-(1-adamantyl)pyrazole-3-carboxylic acid;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;6-(2-ethylhexyl)pyridine-2-carboxylic acid;6-methoxypyridine-2-carboxylic acid;6-methylpyridine-2-carboxylic acid;(6-methyl-2-pyridinyl)phosphonic acid;1-pentan-3-ylpyrazole-3-carboxylic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 157151704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).