butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate

C17H23N3O2 — CID 84760296

IUPACbutyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-n2nc(C)c(CN)c2C)c1
InChIInChI=1S/C17H23N3O2/c1-4-5-9-22-17(21)14-7-6-8-15(10-14)20-13(3)16(11-18)12(2)19-20/h6-8,10H,4-5,9,11,18H2,1-3H3
InChIKeySXOCTJSROAJPQH-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.90
Rot. Bonds6

About butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate

butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 84760296) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
PubChem CID84760296
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Namebutyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-n2nc(C)c(CN)c2C)c1
InChIInChI=1S/C17H23N3O2/c1-4-5-9-22-17(21)14-7-6-8-15(10-14)20-13(3)16(11-18)12(2)19-20/h6-8,10H,4-5,9,11,18H2,1-3H3
InChIKeySXOCTJSROAJPQH-UHFFFAOYSA-N
XLogP2.90
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
1-[3-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 79168257
[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methanamine;hydrochloride
CID 68802903
butyl 3-carbamoylbenzoate
CID 112725414
butyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
CID 22774769
(111C)butyl benzoate
CID 11994383
butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
CID 94939992
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The IUPAC name of butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 84760296) is butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate.
What is the SMILES notation for butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The canonical SMILES for butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate is CCCCOC(=O)c1cccc(-n2nc(C)c(CN)c2C)c1.
What is the InChIKey of butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The InChIKey is SXOCTJSROAJPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-5-9-22-17(21)14-7-6-8-15(10-14)20-13(3)16(11-18)12(2)19-20/h6-8,10H,4-5,9,11,18H2,1-3H3.
What are the key properties of butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 301.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 84760296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).