dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid

C49H53N15O23 — CID 158826111

IUPACdimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid
SMILESCOC(=O)c1cc(C(=O)N=[N+]=[N-])nn1C.COC(=O)c1cc(C(=O)O)nn1C.COC(=O)c1cc(C(=O)OC)[nH]n1.COC(=O)c1cc(C(=O)OC)n(C)n1.COC(=O)c1cc(CC(=O)OCc2ccccc2)nn1C.O=C(O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C15H16N2O4.C8H10N2O4.C7H7N5O3.2C7H8N2O4.C5H4N2O4/c1-17-13(15(19)20-2)8-12(16-17)9-14(18)21-10-11-6-4-3-5-7-11;1-10-6(8(12)14-3)4-5(9-10)7(11)13-2;1-12-5(7(14)15-2)3-4(10-12)6(13)9-11-8;1-12-6(10)4-3-5(9-8-4)7(11)13-2;1-9-5(7(12)13-2)3-4(8-9)6(10)11;8-4(9)2-1-3(5(10)11)7-6-2/h3-8H,9-10H2,1-2H3;4H,1-3H3;3H,1-2H3;3H,1-2H3,(H,8,9);3H,1-2H3,(H,10,11);1H,(H,6,7)(H,8,9)(H,10,11)
InChIKeyIWMAKNQCMFFQFA-UHFFFAOYSA-N
MW1220.04 g/mol
LogP1.84
Rot. Bonds15

About dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid

dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid (PubChem CID 158826111) has the molecular formula C49H53N15O23 and a molecular weight of 1220.04 g/mol. Its IUPAC name is dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Namedimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid
PubChem CID158826111
Molecular FormulaC49H53N15O23
Molecular Weight1220.04 g/mol
Exact Mass1219.34
IUPAC Namedimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid
SMILESCOC(=O)c1cc(C(=O)N=[N+]=[N-])nn1C.COC(=O)c1cc(C(=O)O)nn1C.COC(=O)c1cc(C(=O)OC)[nH]n1.COC(=O)c1cc(C(=O)OC)n(C)n1.COC(=O)c1cc(CC(=O)OCc2ccccc2)nn1C.O=C(O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C15H16N2O4.C8H10N2O4.C7H7N5O3.2C7H8N2O4.C5H4N2O4/c1-17-13(15(19)20-2)8-12(16-17)9-14(18)21-10-11-6-4-3-5-7-11;1-10-6(8(12)14-3)4-5(9-10)7(11)13-2;1-12-5(7(14)15-2)3-4(10-12)6(13)9-11-8;1-12-6(10)4-3-5(9-8-4)7(11)13-2;1-9-5(7(12)13-2)3-4(8-9)6(10)11;8-4(9)2-1-3(5(10)11)7-6-2/h3-8H,9-10H2,1-2H3;4H,1-3H3;3H,1-2H3;3H,1-2H3,(H,8,9);3H,1-2H3,(H,10,11);1H,(H,6,7)(H,8,9)(H,10,11)
InChIKeyIWMAKNQCMFFQFA-UHFFFAOYSA-N
XLogP1.84
TPSA516.77 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.04
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid (CID 158826111) is dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid is COC(=O)c1cc(C(=O)N=[N+]=[N-])nn1C.COC(=O)c1cc(C(=O)O)nn1C.COC(=O)c1cc(C(=O)OC)[nH]n1.COC(=O)c1cc(C(=O)OC)n(C)n1.COC(=O)c1cc(CC(=O)OCc2ccccc2)nn1C.O=C(O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is IWMAKNQCMFFQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4.C8H10N2O4.C7H7N5O3.2C7H8N2O4.C5H4N2O4/c1-17-13(15(19)20-2)8-12(16-17)9-14(18)21-10-11-6-4-3-5-7-11;1-10-6(8(12)14-3)4-5(9-10)7(11)13-2;1-12-5(7(14)15-2)3-4(10-12)6(13)9-11-8;1-12-6(10)4-3-5(9-8-4)7(11)13-2;1-9-5(7(12)13-2)3-4(8-9)6(10)11;8-4(9)2-1-3(5(10)11)7-6-2/h3-8H,9-10H2,1-2H3;4H,1-3H3;3H,1-2H3;3H,1-2H3,(H,8,9);3H,1-2H3,(H,10,11);1H,(H,6,7)(H,8,9)(H,10,11).
What are the key properties of dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid?
dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 1220.04 g/mol, XLogP of 1.84, 15 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methylpyrazole-3,5-dicarboxylate;dimethyl 1H-pyrazole-3,5-dicarboxylate;5-methoxycarbonyl-1-methylpyrazole-3-carboxylic acid;methyl 3-carbonazidoyl-1-methylpyrazole-5-carboxylate;methyl 1-methyl-3-(2-oxo-2-phenylmethoxyethyl)pyrazole-5-carboxylate;1H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 158826111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).