3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid

C66H67N11O19 — CID 158543509

IUPAC3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid
SMILESCOC(=O)[C@H](O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1.COC(=O)[C@H](O)CN(N)Cc1ccc(-c2ccccc2)cc1.O=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1.O=C(O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C23H23N3O6.C21H20N4O6.C17H20N2O3.C5H4N2O4/c1-32-23(31)20(27)12-17(24-21(28)18-13-19(22(29)30)26-25-18)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15;26-18(21(30)31)12-25(24-19(27)16-10-17(20(28)29)23-22-16)11-13-6-8-15(9-7-13)14-4-2-1-3-5-14;1-22-17(21)16(20)12-19(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;8-4(9)2-1-3(5(10)11)7-6-2/h2-10,13,17,20,27H,11-12H2,1H3,(H,24,28)(H,25,26)(H,29,30);1-10,18,26H,11-12H2,(H,22,23)(H,24,27)(H,28,29)(H,30,31);2-10,16,20H,11-12,18H2,1H3;1H,(H,6,7)(H,8,9)(H,10,11)/t17?,20-;18-;16-;/m111./s1
InChIKeyHOUZUCZOSQXQST-FAQZCIJVSA-N
MW1318.32 g/mol
LogP4.78
Rot. Bonds26

About 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid

3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid (PubChem CID 158543509) has the molecular formula C66H67N11O19 and a molecular weight of 1318.32 g/mol. Its IUPAC name is 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid
PubChem CID158543509
Molecular FormulaC66H67N11O19
Molecular Weight1318.32 g/mol
Exact Mass1317.46
IUPAC Name3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid
SMILESCOC(=O)[C@H](O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1.COC(=O)[C@H](O)CN(N)Cc1ccc(-c2ccccc2)cc1.O=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1.O=C(O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C23H23N3O6.C21H20N4O6.C17H20N2O3.C5H4N2O4/c1-32-23(31)20(27)12-17(24-21(28)18-13-19(22(29)30)26-25-18)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15;26-18(21(30)31)12-25(24-19(27)16-10-17(20(28)29)23-22-16)11-13-6-8-15(9-7-13)14-4-2-1-3-5-14;1-22-17(21)16(20)12-19(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;8-4(9)2-1-3(5(10)11)7-6-2/h2-10,13,17,20,27H,11-12H2,1H3,(H,24,28)(H,25,26)(H,29,30);1-10,18,26H,11-12H2,(H,22,23)(H,24,27)(H,28,29)(H,30,31);2-10,16,20H,11-12,18H2,1H3;1H,(H,6,7)(H,8,9)(H,10,11)/t17?,20-;18-;16-;/m111./s1
InChIKeyHOUZUCZOSQXQST-FAQZCIJVSA-N
XLogP4.78
TPSA476.53 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.32
LogP ≤ 54.78
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid with MolForge

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Related Compounds

3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 57378315
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 67969816
(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969702
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
(2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67970051
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid
CID 67972715
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
CID 67973699
ethyl (2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67969971
ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67973752
(2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969619
ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
CID 67969326
3-[[(2S,4S)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608211

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid (CID 158543509) is 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid is COC(=O)[C@H](O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1.COC(=O)[C@H](O)CN(N)Cc1ccc(-c2ccccc2)cc1.O=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1.O=C(O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is HOUZUCZOSQXQST-FAQZCIJVSA-N. The full InChI is InChI=1S/C23H23N3O6.C21H20N4O6.C17H20N2O3.C5H4N2O4/c1-32-23(31)20(27)12-17(24-21(28)18-13-19(22(29)30)26-25-18)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15;26-18(21(30)31)12-25(24-19(27)16-10-17(20(28)29)23-22-16)11-13-6-8-15(9-7-13)14-4-2-1-3-5-14;1-22-17(21)16(20)12-19(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;8-4(9)2-1-3(5(10)11)7-6-2/h2-10,13,17,20,27H,11-12H2,1H3,(H,24,28)(H,25,26)(H,29,30);1-10,18,26H,11-12H2,(H,22,23)(H,24,27)(H,28,29)(H,30,31);2-10,16,20H,11-12,18H2,1H3;1H,(H,6,7)(H,8,9)(H,10,11)/t17?,20-;18-;16-;/m111./s1.
What are the key properties of 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid?
3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 1318.32 g/mol, XLogP of 4.78, 26 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 158543509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).