3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid

C23H24N4O6 — CID 77441424

IUPAC3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
SMILESCOc1ccccc1-c1ccc(CN(CC(O)C(=O)O)NC(=O)c2cc(C(C)=O)n[nH]2)cc1
InChIInChI=1S/C23H24N4O6/c1-14(28)18-11-19(25-24-18)22(30)26-27(13-20(29)23(31)32)12-15-7-9-16(10-8-15)17-5-3-4-6-21(17)33-2/h3-11,20,29H,12-13H2,1-2H3,(H,24,25)(H,26,30)(H,31,32)
InChIKeyMNNVAZQAONIJGK-UHFFFAOYSA-N
MW452.47 g/mol
LogP1.88
Rot. Bonds10

About 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid

3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid (PubChem CID 77441424) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
PubChem CID77441424
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Name3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
SMILESCOc1ccccc1-c1ccc(CN(CC(O)C(=O)O)NC(=O)c2cc(C(C)=O)n[nH]2)cc1
InChIInChI=1S/C23H24N4O6/c1-14(28)18-11-19(25-24-18)22(30)26-27(13-20(29)23(31)32)12-15-7-9-16(10-8-15)17-5-3-4-6-21(17)33-2/h3-11,20,29H,12-13H2,1-2H3,(H,24,25)(H,26,30)(H,31,32)
InChIKeyMNNVAZQAONIJGK-UHFFFAOYSA-N
XLogP1.88
TPSA144.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid (CID 77441424) is 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid is COc1ccccc1-c1ccc(CN(CC(O)C(=O)O)NC(=O)c2cc(C(C)=O)n[nH]2)cc1.
What is the InChIKey of 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?
The InChIKey is MNNVAZQAONIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-14(28)18-11-19(25-24-18)22(30)26-27(13-20(29)23(31)32)12-15-7-9-16(10-8-15)17-5-3-4-6-21(17)33-2/h3-11,20,29H,12-13H2,1-2H3,(H,24,25)(H,26,30)(H,31,32).
What are the key properties of 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?
3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid has a molecular weight of 452.47 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2-methoxyphenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 77441424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).