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

C32H36N4O4 — CID 46271119

IUPACethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)N(Cc1ccc(CC)cc1)Cc1cn[nH]c1-c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C32H36N4O4/c1-4-23-11-13-24(14-12-23)21-36(22-27-20-33-35-31(27)26-15-17-28(39-3)18-16-26)32(38)34-29(19-30(37)40-5-2)25-9-7-6-8-10-25/h6-18,20,29H,4-5,19,21-22H2,1-3H3,(H,33,35)(H,34,38)
InChIKeyMLZNTFRPGZXBAD-UHFFFAOYSA-N
MW540.66 g/mol
LogP6.05
Rot. Bonds12

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

ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate (PubChem CID 46271119) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate
PubChem CID46271119
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Nameethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)N(Cc1ccc(CC)cc1)Cc1cn[nH]c1-c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C32H36N4O4/c1-4-23-11-13-24(14-12-23)21-36(22-27-20-33-35-31(27)26-15-17-28(39-3)18-16-26)32(38)34-29(19-30(37)40-5-2)25-9-7-6-8-10-25/h6-18,20,29H,4-5,19,21-22H2,1-3H3,(H,33,35)(H,34,38)
InChIKeyMLZNTFRPGZXBAD-UHFFFAOYSA-N
XLogP6.05
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-[(4-methylphenyl)methyl]urea
CID 6624841
methyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]propanoate
CID 46271118
3-(4-bromo-2-fluorophenyl)-1-[(4-ethylphenyl)methyl]-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]urea
CID 22510712
1-ethyl-4-methoxybenzene;(5-phenyl-1H-pyrazol-4-yl)methanamine
CID 143794069
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 7045143
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
ethyl 3-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 4042935
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate
CID 102370548
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
3-acetamido-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 55387919
ethyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 56581674

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate (CID 46271119) is ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)N(Cc1ccc(CC)cc1)Cc1cn[nH]c1-c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate?
The InChIKey is MLZNTFRPGZXBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-4-23-11-13-24(14-12-23)21-36(22-27-20-33-35-31(27)26-15-17-28(39-3)18-16-26)32(38)34-29(19-30(37)40-5-2)25-9-7-6-8-10-25/h6-18,20,29H,4-5,19,21-22H2,1-3H3,(H,33,35)(H,34,38).
What are the key properties of ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate?
ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 540.66 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4-ethylphenyl)methyl-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46271119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).