ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate

C26H21N5O4 — CID 46094388

IUPACethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc4nonc4c3)c2)n(-c2ccccc2C)n1
InChIInChI=1S/C26H21N5O4/c1-3-34-26(33)22-15-24(31(28-22)23-10-5-4-7-16(23)2)17-8-6-9-19(13-17)27-25(32)18-11-12-20-21(14-18)30-35-29-20/h4-15H,3H2,1-2H3,(H,27,32)
InChIKeyGZAOHGILXHOMCJ-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.81
Rot. Bonds6

About ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate

ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate (PubChem CID 46094388) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
PubChem CID46094388
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Nameethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc4nonc4c3)c2)n(-c2ccccc2C)n1
InChIInChI=1S/C26H21N5O4/c1-3-34-26(33)22-15-24(31(28-22)23-10-5-4-7-16(23)2)17-8-6-9-19(13-17)27-25(32)18-11-12-20-21(14-18)30-35-29-20/h4-15H,3H2,1-2H3,(H,27,32)
InChIKeyGZAOHGILXHOMCJ-UHFFFAOYSA-N
XLogP4.81
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094393
ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46109435
ethyl 5-[3-[(2,4-difluorobenzoyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094188
ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094332
ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094376
ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094333
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094009
ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094303

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate (CID 46094388) is ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc4nonc4c3)c2)n(-c2ccccc2C)n1.
What is the InChIKey of ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is GZAOHGILXHOMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-3-34-26(33)22-15-24(31(28-22)23-10-5-4-7-16(23)2)17-8-6-9-19(13-17)27-25(32)18-11-12-20-21(14-18)30-35-29-20/h4-15H,3H2,1-2H3,(H,27,32).
What are the key properties of ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).