3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid

C21H20N4O6 — CID 57378315

IUPAC3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C21H20N4O6/c26-18(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/h1-10,18,26H,11-12H2,(H,22,23)(H,24,27)(H,28,29)(H,30,31)/t18-/m0/s1
InChIKeyWUCWFVWEQMDNHH-SFHVURJKSA-N
MW424.41 g/mol
LogP1.37
Rot. Bonds9

About 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 57378315) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID57378315
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C21H20N4O6/c26-18(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/h1-10,18,26H,11-12H2,(H,22,23)(H,24,27)(H,28,29)(H,30,31)/t18-/m0/s1
InChIKeyWUCWFVWEQMDNHH-SFHVURJKSA-N
XLogP1.37
TPSA155.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67972337
4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 67972803
3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
CID 77441424
(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
CID 142768209
6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid
CID 67972294
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67973235
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
CID 123594929
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972808

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid (CID 57378315) is 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid is O=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is WUCWFVWEQMDNHH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O6/c26-18(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/h1-10,18,26H,11-12H2,(H,22,23)(H,24,27)(H,28,29)(H,30,31)/t18-/m0/s1.
What are the key properties of 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 1.37, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 57378315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).