3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

C25H27N3O5 — CID 90795319

IUPAC3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)CCC(CCc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C25H27N3O5/c1-2-33-23(29)15-14-20(26-24(30)21-16-22(25(31)32)28-27-21)13-10-17-8-11-19(12-9-17)18-6-4-3-5-7-18/h3-9,11-12,16,20H,2,10,13-15H2,1H3,(H,26,30)(H,27,28)(H,31,32)
InChIKeyNLTGUXPRCUPHQP-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.85
Rot. Bonds11

About 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 90795319) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID90795319
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)CCC(CCc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C25H27N3O5/c1-2-33-23(29)15-14-20(26-24(30)21-16-22(25(31)32)28-27-21)13-10-17-8-11-19(12-9-17)18-6-4-3-5-7-18/h3-9,11-12,16,20H,2,10,13-15H2,1H3,(H,26,30)(H,27,28)(H,31,32)
InChIKeyNLTGUXPRCUPHQP-UHFFFAOYSA-N
XLogP3.85
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]-6-(4-phenylphenyl)hexanoate
CID 91161521
3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59607824
ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate
CID 90709175
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 67969816
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
3-[[(2S,4S)-4-carboxy-1-[4-(3-chlorophenyl)phenyl]pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608211
ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
CID 67969326
(2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67970051
2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 59607535
4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120547288

Frequently Asked Questions

What is the IUPAC name of 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (CID 90795319) is 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is CCOC(=O)CCC(CCc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is NLTGUXPRCUPHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-33-23(29)15-14-20(26-24(30)21-16-22(25(31)32)28-27-21)13-10-17-8-11-19(12-9-17)18-6-4-3-5-7-18/h3-9,11-12,16,20H,2,10,13-15H2,1H3,(H,26,30)(H,27,28)(H,31,32).
What are the key properties of 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 90795319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).