propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate

C16H21N3O2 — CID 84760299

IUPACpropan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCc1nn(-c2cccc(C(=O)OC(C)C)c2)c(C)c1CN
InChIInChI=1S/C16H21N3O2/c1-10(2)21-16(20)13-6-5-7-14(8-13)19-12(4)15(9-17)11(3)18-19/h5-8,10H,9,17H2,1-4H3
InChIKeyCARFOPZYLITHRG-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.51
Rot. Bonds4

About propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate

propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 84760299) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
PubChem CID84760299
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namepropan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCc1nn(-c2cccc(C(=O)OC(C)C)c2)c(C)c1CN
InChIInChI=1S/C16H21N3O2/c1-10(2)21-16(20)13-6-5-7-14(8-13)19-12(4)15(9-17)11(3)18-19/h5-8,10H,9,17H2,1-4H3
InChIKeyCARFOPZYLITHRG-UHFFFAOYSA-N
XLogP2.51
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760296
propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
CID 82200637
[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methanamine;hydrochloride
CID 68802903
propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82228047
propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate
CID 82200635
1-[3-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 79168257
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
CID 50889004
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888431
[(2R)-1-amino-1-oxopropan-2-yl] 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 8732968

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 84760299) is propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate is Cc1nn(-c2cccc(C(=O)OC(C)C)c2)c(C)c1CN.
What is the InChIKey of propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The InChIKey is CARFOPZYLITHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)21-16(20)13-6-5-7-14(8-13)19-12(4)15(9-17)11(3)18-19/h5-8,10H,9,17H2,1-4H3.
What are the key properties of propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate?
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 287.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 84760299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).