3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid

C22H20ClN3O6 — CID 71074172

IUPAC3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(NC(Cc1ccccc1)C(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H20ClN3O6/c23-15-8-6-14(7-9-15)12-26-18(21(29)30)11-17(25-26)20(28)24-16(19(27)22(31)32)10-13-4-2-1-3-5-13/h1-9,11,16,19,27H,10,12H2,(H,24,28)(H,29,30)(H,31,32)
InChIKeyOXCOXCLSISPQRU-UHFFFAOYSA-N
MW457.87 g/mol
LogP2.07
Rot. Bonds9

About 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid

3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 71074172) has the molecular formula C22H20ClN3O6 and a molecular weight of 457.87 g/mol. Its IUPAC name is 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID71074172
Molecular FormulaC22H20ClN3O6
Molecular Weight457.87 g/mol
Exact Mass457.10
IUPAC Name3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(NC(Cc1ccccc1)C(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H20ClN3O6/c23-15-8-6-14(7-9-15)12-26-18(21(29)30)11-17(25-26)20(28)24-16(19(27)22(31)32)10-13-4-2-1-3-5-13/h1-9,11,16,19,27H,10,12H2,(H,24,28)(H,29,30)(H,31,32)
InChIKeyOXCOXCLSISPQRU-UHFFFAOYSA-N
XLogP2.07
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid (CID 71074172) is 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid is O=C(NC(Cc1ccccc1)C(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is OXCOXCLSISPQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6/c23-15-8-6-14(7-9-15)12-26-18(21(29)30)11-17(25-26)20(28)24-16(19(27)22(31)32)10-13-4-2-1-3-5-13/h1-9,11,16,19,27H,10,12H2,(H,24,28)(H,29,30)(H,31,32).
What are the key properties of 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid?
3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 457.87 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71074172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).