ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate

C22H22N4O4 — CID 55688446

IUPACethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)CN(C)C(=O)c3ccccc3)c2)n1
InChIInChI=1S/C22H22N4O4/c1-3-30-22(29)19-12-13-26(24-19)18-11-7-10-17(14-18)23-20(27)15-25(2)21(28)16-8-5-4-6-9-16/h4-14H,3,15H2,1-2H3,(H,23,27)
InChIKeyBNDRXFILKSWGES-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.76
Rot. Bonds7

About ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55688446) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID55688446
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Nameethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)CN(C)C(=O)c3ccccc3)c2)n1
InChIInChI=1S/C22H22N4O4/c1-3-30-22(29)19-12-13-26(24-19)18-11-7-10-17(14-18)23-20(27)15-25(2)21(28)16-8-5-4-6-9-16/h4-14H,3,15H2,1-2H3,(H,23,27)
InChIKeyBNDRXFILKSWGES-UHFFFAOYSA-N
XLogP2.76
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 51122600
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CID 55688624
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CID 39015066
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CID 55711421
ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
CID 98745143
ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 55742788
ethyl 1-[3-[(1-methyl-2-oxoquinoline-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55766173
N-methyl-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 35553197
ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 47042107
ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55963220
ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate (CID 55688446) is ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)CN(C)C(=O)c3ccccc3)c2)n1.
What is the InChIKey of ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is BNDRXFILKSWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-30-22(29)19-12-13-26(24-19)18-11-7-10-17(14-18)23-20(27)15-25(2)21(28)16-8-5-4-6-9-16/h4-14H,3,15H2,1-2H3,(H,23,27).
What are the key properties of ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55688446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).