methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate

C25H30N4O4 — CID 46271118

IUPACmethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate
SMILESCCc1ccc(CN(Cc2cn[nH]c2-c2ccc(OC)cc2)C(=O)NCCC(=O)OC)cc1
InChIInChI=1S/C25H30N4O4/c1-4-18-5-7-19(8-6-18)16-29(25(31)26-14-13-23(30)33-3)17-21-15-27-28-24(21)20-9-11-22(32-2)12-10-20/h5-12,15H,4,13-14,16-17H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyODWSAMYXTJHUDM-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.92
Rot. Bonds10

About methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate

methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate (PubChem CID 46271118) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate
PubChem CID46271118
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namemethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate
SMILESCCc1ccc(CN(Cc2cn[nH]c2-c2ccc(OC)cc2)C(=O)NCCC(=O)OC)cc1
InChIInChI=1S/C25H30N4O4/c1-4-18-5-7-19(8-6-18)16-29(25(31)26-14-13-23(30)33-3)17-21-15-27-28-24(21)20-9-11-22(32-2)12-10-20/h5-12,15H,4,13-14,16-17H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyODWSAMYXTJHUDM-UHFFFAOYSA-N
XLogP3.92
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate (CID 46271118) is methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate is CCc1ccc(CN(Cc2cn[nH]c2-c2ccc(OC)cc2)C(=O)NCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate?
The InChIKey is ODWSAMYXTJHUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-4-18-5-7-19(8-6-18)16-29(25(31)26-14-13-23(30)33-3)17-21-15-27-28-24(21)20-9-11-22(32-2)12-10-20/h5-12,15H,4,13-14,16-17H2,1-3H3,(H,26,31)(H,27,28).
What are the key properties of methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate?
methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate has a molecular weight of 450.54 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate is sourced from PubChem (CID 46271118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).