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

C14H17N3O2 — CID 84760298

IUPACmethyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc(C)c(CN)c2C)c1
InChIInChI=1S/C14H17N3O2/c1-9-13(8-15)10(2)17(16-9)12-6-4-5-11(7-12)14(18)19-3/h4-7H,8,15H2,1-3H3
InChIKeyGPQNRJDGSGFZHG-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.73
Rot. Bonds3

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

methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 84760298) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
PubChem CID84760298
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc(C)c(CN)c2C)c1
InChIInChI=1S/C14H17N3O2/c1-9-13(8-15)10(2)17(16-9)12-6-4-5-11(7-12)14(18)19-3/h4-7H,8,15H2,1-3H3
InChIKeyGPQNRJDGSGFZHG-UHFFFAOYSA-N
XLogP1.73
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760296
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methanamine;hydrochloride
CID 68802903
1-[3-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 79168257
methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate
CID 34067313
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate
CID 9068843
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
methyl 3-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoate
CID 82585693
(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888431

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 84760298) is methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate is COC(=O)c1cccc(-n2nc(C)c(CN)c2C)c1.
What is the InChIKey of methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The InChIKey is GPQNRJDGSGFZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-13(8-15)10(2)17(16-9)12-6-4-5-11(7-12)14(18)19-3/h4-7H,8,15H2,1-3H3.
What are the key properties of methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 259.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 84760298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).