3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

C22H21N3O6 — CID 57378207

IUPAC3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C22H21N3O6/c26-19(22(30)31)11-16(23-20(27)17-12-18(21(28)29)25-24-17)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12,16,19,26H,10-11H2,(H,23,27)(H,24,25)(H,28,29)(H,30,31)/t16-,19-/m1/s1
InChIKeyZSWZZQGBEWUTBM-VQIMIIECSA-N
MW423.43 g/mol
LogP1.95
Rot. Bonds9

About 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 57378207) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID57378207
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C22H21N3O6/c26-19(22(30)31)11-16(23-20(27)17-12-18(21(28)29)25-24-17)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12,16,19,26H,10-11H2,(H,23,27)(H,24,25)(H,28,29)(H,30,31)/t16-,19-/m1/s1
InChIKeyZSWZZQGBEWUTBM-VQIMIIECSA-N
XLogP1.95
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

US9006249, Example 49-2
CID 49787141
5-[(1R,3S)-3-Carboxy-1-(3'-fluorobiphenyl-4-ylmethyl)-4-hydroxy-3-methyl-butylcarbamoyl]-1H-pyrazole-3-carboxylic Acid
CID 60148599
US10759813, Example 15-13
CID 67969435
US10759813, Example 15-14
CID 67969626
US10759813, Example 15-16
CID 67969634
US10759813, Example 15-8
CID 67969890
US10759813, Example 15-10
CID 89961687
US10759813, Example 15-11
CID 89961797
US10759813, Example 24
CID 57378095
US10759813, Example 5-B
CID 67969492
US10759813, Example 2-D
CID 67969512
US10759813, Example 4-B
CID 67969513

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (CID 57378207) is 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZSWZZQGBEWUTBM-VQIMIIECSA-N. The full InChI is InChI=1S/C22H21N3O6/c26-19(22(30)31)11-16(23-20(27)17-12-18(21(28)29)25-24-17)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12,16,19,26H,10-11H2,(H,23,27)(H,24,25)(H,28,29)(H,30,31)/t16-,19-/m1/s1.
What are the key properties of 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 1.95, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 57378207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).