1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid

C77H90N14O21S2 — CID 158355763

IUPAC1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid
SMILESC/C(=N\c1ccccc1)C(=O)O.CC(C)(C)n1ccc(C(=O)O)n1.CC(C)(O)c1cccc(C(C)(C)O)n1.CCCCn1ccc(C(=O)O)n1.O=C(NS(=O)(=O)c1ccccc1)c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccn(C23CC4CC(CC(C4)C2)C3)n1.O=C(O)c1ncc[nH]1.O=C(O)c1nccs1
InChIInChI=1S/C14H18N2O2.C12H10N2O3S.C11H17NO2.C9H9NO2.2C8H12N2O2.C7H5NO4.C4H4N2O2.C4H3NO2S/c17-13(18)12-1-2-16(15-12)14-6-9-3-10(7-14)5-11(4-9)8-14;15-12(11-8-4-5-9-13-11)14-18(16,17)10-6-2-1-3-7-10;1-10(2,13)8-6-5-7-9(12-8)11(3,4)14;1-7(9(11)12)10-8-5-3-2-4-6-8;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;9-6(10)4-2-1-3-5(8-4)7(11)12;7-4(8)3-5-1-2-6-3;6-4(7)3-5-1-2-8-3/h1-2,9-11H,3-8H2,(H,17,18);1-9H,(H,14,15);5-7,13-14H,1-4H3;2-6H,1H3,(H,11,12);4-5H,1-3H3,(H,11,12);4,6H,2-3,5H2,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);1-2H,(H,6,7)/b;;;10-7+;;;;;
InChIKeyGSVYISQYGIDRBW-IFQCHRDESA-N
MW1611.78 g/mol
LogP11.25
Rot. Bonds18

About 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid

1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid (PubChem CID 158355763) has the molecular formula C77H90N14O21S2 and a molecular weight of 1611.78 g/mol. Its IUPAC name is 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid
PubChem CID158355763
Molecular FormulaC77H90N14O21S2
Molecular Weight1611.78 g/mol
Exact Mass1610.58
IUPAC Name1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid
SMILESC/C(=N\c1ccccc1)C(=O)O.CC(C)(C)n1ccc(C(=O)O)n1.CC(C)(O)c1cccc(C(C)(C)O)n1.CCCCn1ccc(C(=O)O)n1.O=C(NS(=O)(=O)c1ccccc1)c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccn(C23CC4CC(CC(C4)C2)C3)n1.O=C(O)c1ncc[nH]1.O=C(O)c1nccs1
InChIInChI=1S/C14H18N2O2.C12H10N2O3S.C11H17NO2.C9H9NO2.2C8H12N2O2.C7H5NO4.C4H4N2O2.C4H3NO2S/c17-13(18)12-1-2-16(15-12)14-6-9-3-10(7-14)5-11(4-9)8-14;15-12(11-8-4-5-9-13-11)14-18(16,17)10-6-2-1-3-7-10;1-10(2,13)8-6-5-7-9(12-8)11(3,4)14;1-7(9(11)12)10-8-5-3-2-4-6-8;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;9-6(10)4-2-1-3-5(8-4)7(11)12;7-4(8)3-5-1-2-6-3;6-4(7)3-5-1-2-8-3/h1-2,9-11H,3-8H2,(H,17,18);1-9H,(H,14,15);5-7,13-14H,1-4H3;2-6H,1H3,(H,11,12);4-5H,1-3H3,(H,11,12);4,6H,2-3,5H2,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);1-2H,(H,6,7)/b;;;10-7+;;;;;
InChIKeyGSVYISQYGIDRBW-IFQCHRDESA-N
XLogP11.25
TPSA548.16 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001611.78
LogP ≤ 511.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[(6-acetyl-2-pyridinyl)methyl]pyridine-2-carboxylic acid;1-[(3-carboxy-5-methylpyrazol-1-yl)methyl]-5-methylpyrazole-3-carboxylic acid;3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid;6-[(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid;6-[2-(6-carboxy-2-pyridinyl)propan-2-yl]pyridine-2-carboxylic acid;2-propan-2-yl-6-[5-[[5-(6-propan-2-yl-2-pyridinyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]pyridine;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;6-[(6-pyridin-2-yl-2-pyridinyl)methyl]pyridine-2-carboxylic acid;6-pyridin-2-yl-N-pyridin-2-ylsulfonylpyridine-2-sulfonamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide
CID 159208186

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid?
The IUPAC name of 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid (CID 158355763) is 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid is C/C(=N\c1ccccc1)C(=O)O.CC(C)(C)n1ccc(C(=O)O)n1.CC(C)(O)c1cccc(C(C)(C)O)n1.CCCCn1ccc(C(=O)O)n1.O=C(NS(=O)(=O)c1ccccc1)c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccn(C23CC4CC(CC(C4)C2)C3)n1.O=C(O)c1ncc[nH]1.O=C(O)c1nccs1.
What is the InChIKey of 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid?
The InChIKey is GSVYISQYGIDRBW-IFQCHRDESA-N. The full InChI is InChI=1S/C14H18N2O2.C12H10N2O3S.C11H17NO2.C9H9NO2.2C8H12N2O2.C7H5NO4.C4H4N2O2.C4H3NO2S/c17-13(18)12-1-2-16(15-12)14-6-9-3-10(7-14)5-11(4-9)8-14;15-12(11-8-4-5-9-13-11)14-18(16,17)10-6-2-1-3-7-10;1-10(2,13)8-6-5-7-9(12-8)11(3,4)14;1-7(9(11)12)10-8-5-3-2-4-6-8;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;9-6(10)4-2-1-3-5(8-4)7(11)12;7-4(8)3-5-1-2-6-3;6-4(7)3-5-1-2-8-3/h1-2,9-11H,3-8H2,(H,17,18);1-9H,(H,14,15);5-7,13-14H,1-4H3;2-6H,1H3,(H,11,12);4-5H,1-3H3,(H,11,12);4,6H,2-3,5H2,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);1-2H,(H,6,7)/b;;;10-7+;;;;;.
What are the key properties of 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid?
1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid has a molecular weight of 1611.78 g/mol, XLogP of 11.25, 18 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)pyrazole-3-carboxylic acid;N-(benzenesulfonyl)pyridine-2-carboxamide;1-butylpyrazole-3-carboxylic acid;1-tert-butylpyrazole-3-carboxylic acid;2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol;1H-imidazole-2-carboxylic acid;2-phenyliminopropanoic acid;pyridine-2,6-dicarboxylic acid;1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 158355763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).