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

C21H23N3O2 — CID 163663116

IUPACmethyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(C)c(C)nn1-c1cc(C)ccc1C
InChIInChI=1S/C21H23N3O2/c1-13-10-11-14(2)19(12-13)24-20(15(3)16(4)23-24)22-18-9-7-6-8-17(18)21(25)26-5/h6-12,22H,1-5H3
InChIKeyIWBVUDULCUTXBR-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.64
Rot. Bonds4

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

methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate (PubChem CID 163663116) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate
PubChem CID163663116
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(C)c(C)nn1-c1cc(C)ccc1C
InChIInChI=1S/C21H23N3O2/c1-13-10-11-14(2)19(12-13)24-20(15(3)16(4)23-24)22-18-9-7-6-8-17(18)21(25)26-5/h6-12,22H,1-5H3
InChIKeyIWBVUDULCUTXBR-UHFFFAOYSA-N
XLogP4.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate (CID 163663116) is methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate is COC(=O)c1ccccc1Nc1c(C)c(C)nn1-c1cc(C)ccc1C.
What is the InChIKey of methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate?
The InChIKey is IWBVUDULCUTXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-10-11-14(2)19(12-13)24-20(15(3)16(4)23-24)22-18-9-7-6-8-17(18)21(25)26-5/h6-12,22H,1-5H3.
What are the key properties of methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate?
methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate has a molecular weight of 349.43 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate is sourced from PubChem (CID 163663116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).