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

C29H26ClN3O6 — CID 67969625

IUPAC3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C29H26ClN3O6/c30-22-8-4-5-19(13-22)17-33-25(28(36)37)16-24(32-33)27(35)31-23(15-26(34)29(38)39)14-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-13,16,23,26,34H,14-15,17H2,(H,31,35)(H,36,37)(H,38,39)/t23-,26?/m1/s1
InChIKeyUHUCIRYMCFTBOJ-GEPVFLLWSA-N
MW548.00 g/mol
LogP4.13
Rot. Bonds11

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

3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 67969625) has the molecular formula C29H26ClN3O6 and a molecular weight of 548.00 g/mol. Its IUPAC name is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID67969625
Molecular FormulaC29H26ClN3O6
Molecular Weight548.00 g/mol
Exact Mass547.15
IUPAC Name3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C29H26ClN3O6/c30-22-8-4-5-19(13-22)17-33-25(28(36)37)16-24(32-33)27(35)31-23(15-26(34)29(38)39)14-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-13,16,23,26,34H,14-15,17H2,(H,31,35)(H,36,37)(H,38,39)/t23-,26?/m1/s1
InChIKeyUHUCIRYMCFTBOJ-GEPVFLLWSA-N
XLogP4.13
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.00
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[[4-Chloro-5-(1-hydroxyethyl)-2-methylpyrazole-3-carbonyl]amino]methyl]phenyl]-2-methylpropanoic acid
CID 139594990
US9006249, Example 49-2
CID 49787141
US10759813, Example 15-12
CID 67969281
US10759813, Example 15-13
CID 67969435
US10759813, Example 15-14
CID 67969626
US10759813, Example 15-16
CID 67969634
US10759813, Example 15-6
CID 67969684
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 2-C
CID 57378207

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid (CID 67969625) is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2cccc(Cl)c2)n1.
What is the InChIKey of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is UHUCIRYMCFTBOJ-GEPVFLLWSA-N. The full InChI is InChI=1S/C29H26ClN3O6/c30-22-8-4-5-19(13-22)17-33-25(28(36)37)16-24(32-33)27(35)31-23(15-26(34)29(38)39)14-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-13,16,23,26,34H,14-15,17H2,(H,31,35)(H,36,37)(H,38,39)/t23-,26?/m1/s1.
What are the key properties of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid?
3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 548.00 g/mol, XLogP of 4.13, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chlorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67969625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).