ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C22H22N4O6 — CID 55750377

IUPACethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H22N4O6/c1-3-31-21(28)20-18(13-26(25-20)16-7-5-4-6-8-16)32-14-19(27)24-22(29)23-15-9-11-17(30-2)12-10-15/h4-13H,3,14H2,1-2H3,(H2,23,24,27,29)
InChIKeyVLEYXQISTOOMRC-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.78
Rot. Bonds8

About ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55750377) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55750377
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Nameethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H22N4O6/c1-3-31-21(28)20-18(13-26(25-20)16-7-5-4-6-8-16)32-14-19(27)24-22(29)23-15-9-11-17(30-2)12-10-15/h4-13H,3,14H2,1-2H3,(H2,23,24,27,29)
InChIKeyVLEYXQISTOOMRC-UHFFFAOYSA-N
XLogP2.78
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750253
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382
ethyl 4-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866900
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523472
ethyl 4-[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate
CID 55868831
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55750377) is ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is VLEYXQISTOOMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-3-31-21(28)20-18(13-26(25-20)16-7-5-4-6-8-16)32-14-19(27)24-22(29)23-15-9-11-17(30-2)12-10-15/h4-13H,3,14H2,1-2H3,(H2,23,24,27,29).
What are the key properties of ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55750377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).