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

C15H17N3O3 — CID 856356

IUPACmethyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C15H17N3O3/c1-10-8-11(2)18(17-10)9-14(19)16-13-6-4-12(5-7-13)15(20)21-3/h4-8H,9H2,1-3H3,(H,16,19)
InChIKeyIESUBGQLJYWTCH-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.93
Rot. Bonds4

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

methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate (PubChem CID 856356) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate
PubChem CID856356
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C15H17N3O3/c1-10-8-11(2)18(17-10)9-14(19)16-13-6-4-12(5-7-13)15(20)21-3/h4-8H,9H2,1-3H3,(H,16,19)
InChIKeyIESUBGQLJYWTCH-UHFFFAOYSA-N
XLogP1.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate (CID 856356) is methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate?
The InChIKey is IESUBGQLJYWTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-8-11(2)18(17-10)9-14(19)16-13-6-4-12(5-7-13)15(20)21-3/h4-8H,9H2,1-3H3,(H,16,19).
What are the key properties of methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 856356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).