3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

C26H29N3O6 — CID 67969816

IUPAC3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCCCCOC(=O)C(O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C26H29N3O6/c1-2-3-13-35-26(34)23(30)15-20(27-24(31)21-16-22(25(32)33)29-28-21)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,23,30H,2-3,13-15H2,1H3,(H,27,31)(H,28,29)(H,32,33)
InChIKeyPFYAWRBCAJLMSX-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.21
Rot. Bonds12

About 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 67969816) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID67969816
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCCCCOC(=O)C(O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C26H29N3O6/c1-2-3-13-35-26(34)23(30)15-20(27-24(31)21-16-22(25(32)33)29-28-21)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,23,30H,2-3,13-15H2,1H3,(H,27,31)(H,28,29)(H,32,33)
InChIKeyPFYAWRBCAJLMSX-UHFFFAOYSA-N
XLogP3.21
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969702
(2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67970051
(2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969619
3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59607824
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-[[(2S,4S)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608211
(2R,4R)-2-hydroxy-4-[[5-(hydroxymethyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969965
3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 90795319

Frequently Asked Questions

What is the IUPAC name of 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (CID 67969816) is 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is CCCCOC(=O)C(O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is PFYAWRBCAJLMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-2-3-13-35-26(34)23(30)15-20(27-24(31)21-16-22(25(32)33)29-28-21)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,23,30H,2-3,13-15H2,1H3,(H,27,31)(H,28,29)(H,32,33).
What are the key properties of 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 3.21, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 67969816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).