methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate

C21H21N3O3 — CID 100584704

IUPACmethyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIInChI=1S/C21H21N3O3/c1-14-12-15(2)24(23-14)13-16-8-10-17(11-9-16)20(25)22-19-7-5-4-6-18(19)21(26)27-3/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyWYWRUFHYOSCHGP-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate

methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate (PubChem CID 100584704) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate
PubChem CID100584704
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(Cn2nc(C)cc2C)cc1
InChIInChI=1S/C21H21N3O3/c1-14-12-15(2)24(23-14)13-16-8-10-17(11-9-16)20(25)22-19-7-5-4-6-18(19)21(26)27-3/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyWYWRUFHYOSCHGP-UHFFFAOYSA-N
XLogP3.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 48980458
N-(2-aminophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 58930508
2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 100585086
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 48980527
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pyridin-4-ylbenzamide
CID 49016835
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 48980515
N-(4-bromophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 94872709
N-(4-carbamoylphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 48980777
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(propanoylamino)phenyl]benzamide
CID 48985971
4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410856
methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
CID 82179452
N-(3-anilino-3-oxopropyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 131903962

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate (CID 100584704) is methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(Cn2nc(C)cc2C)cc1.
What is the InChIKey of methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate?
The InChIKey is WYWRUFHYOSCHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-12-15(2)24(23-14)13-16-8-10-17(11-9-16)20(25)22-19-7-5-4-6-18(19)21(26)27-3/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate?
methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 100584704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).