methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate

C21H22N4O3 — CID 34067313

IUPACmethyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H22N4O3/c1-14-20(15(2)25(24-14)18-10-5-4-6-11-18)23-19(26)13-22-17-9-7-8-16(12-17)21(27)28-3/h4-12,22H,13H2,1-3H3,(H,23,26)
InChIKeyRFOUSDCXHBVNRQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.33
Rot. Bonds6

About methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate

methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate (PubChem CID 34067313) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate
PubChem CID34067313
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H22N4O3/c1-14-20(15(2)25(24-14)18-10-5-4-6-11-18)23-19(26)13-22-17-9-7-8-16(12-17)21(27)28-3/h4-12,22H,13H2,1-3H3,(H,23,26)
InChIKeyRFOUSDCXHBVNRQ-UHFFFAOYSA-N
XLogP3.33
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(3-methylanilino)acetamide
CID 78792945
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(3-fluoroanilino)acetamide
CID 37474549
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(propanoylamino)benzamide
CID 21369239
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8820955
methyl 3-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]benzoate
CID 109007805
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 51110852
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9209621
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate (CID 34067313) is methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate?
The InChIKey is RFOUSDCXHBVNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-20(15(2)25(24-14)18-10-5-4-6-11-18)23-19(26)13-22-17-9-7-8-16(12-17)21(27)28-3/h4-12,22H,13H2,1-3H3,(H,23,26).
What are the key properties of methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate?
methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 34067313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).