3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

C24H25N3O6 — CID 59607824

IUPAC3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2OC)cc1)NC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C24H25N3O6/c1-3-33-22(28)13-17(25-23(29)19-14-20(24(30)31)27-26-19)12-15-8-10-16(11-9-15)18-6-4-5-7-21(18)32-2/h4-11,14,17H,3,12-13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)/t17-/m1/s1
InChIKeyBIBPCZYZLUAQCP-QGZVFWFLSA-N
MW451.48 g/mol
LogP3.08
Rot. Bonds10

About 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 59607824) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID59607824
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2OC)cc1)NC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C24H25N3O6/c1-3-33-22(28)13-17(25-23(29)19-14-20(24(30)31)27-26-19)12-15-8-10-16(11-9-15)18-6-4-5-7-21(18)32-2/h4-11,14,17H,3,12-13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)/t17-/m1/s1
InChIKeyBIBPCZYZLUAQCP-QGZVFWFLSA-N
XLogP3.08
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 90795319
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 67969816
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
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
ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
CID 67969326
(2R,4R)-2-hydroxy-4-[[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969724
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
3-[[(2S,4S)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608211
3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
CID 77441424
ethyl 3-(2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 57356240
4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (CID 59607824) is 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2OC)cc1)NC(=O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is BIBPCZYZLUAQCP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-3-33-22(28)13-17(25-23(29)19-14-20(24(30)31)27-26-19)12-15-8-10-16(11-9-15)18-6-4-5-7-21(18)32-2/h4-11,14,17H,3,12-13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)/t17-/m1/s1.
What are the key properties of 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 59607824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).