ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate

C21H22N4O3 — CID 108813178

IUPACethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)Nc2cc(-c3ccccc3)n(C)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-28-20(26)17-11-9-15(10-12-17)14-22-21(27)23-19-13-18(25(2)24-19)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H2,22,23,24,27)
InChIKeyXTMUMWYEHJAQQE-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.59
Rot. Bonds6

About ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate

ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate (PubChem CID 108813178) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate
PubChem CID108813178
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)Nc2cc(-c3ccccc3)n(C)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-28-20(26)17-11-9-15(10-12-17)14-22-21(27)23-19-13-18(25(2)24-19)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H2,22,23,24,27)
InChIKeyXTMUMWYEHJAQQE-UHFFFAOYSA-N
XLogP3.59
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108813013
ethyl 4-[[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoate
CID 108812805
1-(2-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813006
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
1-(3-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813031
ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
CID 108894223
1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813212
6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid
CID 108812931
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
ethyl 4-[[(5-phenylfuran-2-carbonyl)amino]methyl]benzoate
CID 59654810
1-[2-(2-bromophenyl)ethyl]-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813193
ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
CID 108897590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate (CID 108813178) is ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)Nc2cc(-c3ccccc3)n(C)n2)cc1.
What is the InChIKey of ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate?
The InChIKey is XTMUMWYEHJAQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-28-20(26)17-11-9-15(10-12-17)14-22-21(27)23-19-13-18(25(2)24-19)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H2,22,23,24,27).
What are the key properties of ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate?
ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate is sourced from PubChem (CID 108813178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).