[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

C27H24N4O5 — CID 46641122

IUPAC[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESCc1ccc(-c2cc(NC(=O)COC(=O)c3ccccc3OCC(N)=O)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H24N4O5/c1-18-11-13-19(14-12-18)22-15-25(31(30-22)20-7-3-2-4-8-20)29-26(33)17-36-27(34)21-9-5-6-10-23(21)35-16-24(28)32/h2-15H,16-17H2,1H3,(H2,28,32)(H,29,33)
InChIKeyBOHWUUNQMIGIFB-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.51
Rot. Bonds9

About [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (PubChem CID 46641122) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
PubChem CID46641122
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESCc1ccc(-c2cc(NC(=O)COC(=O)c3ccccc3OCC(N)=O)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H24N4O5/c1-18-11-13-19(14-12-18)22-15-25(31(30-22)20-7-3-2-4-8-20)29-26(33)17-36-27(34)21-9-5-6-10-23(21)35-16-24(28)32/h2-15H,16-17H2,1H3,(H2,28,32)(H,29,33)
InChIKeyBOHWUUNQMIGIFB-UHFFFAOYSA-N
XLogP3.51
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985543
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577
[2-oxo-2-[[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]amino]ethyl] 2-hydroxybenzoate
CID 2423143
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8893423
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4783344
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 4847057
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27727925
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18208130
[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908484
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 16502319
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648444

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (CID 46641122) is [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccccc3OCC(N)=O)n(-c3ccccc3)n2)cc1.
What is the InChIKey of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is BOHWUUNQMIGIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-18-11-13-19(14-12-18)22-15-25(31(30-22)20-7-3-2-4-8-20)29-26(33)17-36-27(34)21-9-5-6-10-23(21)35-16-24(28)32/h2-15H,16-17H2,1H3,(H2,28,32)(H,29,33).
What are the key properties of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 484.51 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 46641122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).