ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride

C10H19Cl2N3O2 — CID 86767563

IUPACethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
SMILESCCOC(=O)Cn1nc(C)c(CN)c1C.Cl.Cl
InChIInChI=1S/C10H17N3O2.2ClH/c1-4-15-10(14)6-13-8(3)9(5-11)7(2)12-13;;/h4-6,11H2,1-3H3;2*1H
InChIKeyFTGOPQBCWHHGQX-UHFFFAOYSA-N
MW284.19 g/mol
LogP1.37
Rot. Bonds4

About ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride

ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride (PubChem CID 86767563) has the molecular formula C10H19Cl2N3O2 and a molecular weight of 284.19 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
PubChem CID86767563
Molecular FormulaC10H19Cl2N3O2
Molecular Weight284.19 g/mol
Exact Mass283.09
IUPAC Nameethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
SMILESCCOC(=O)Cn1nc(C)c(CN)c1C.Cl.Cl
InChIInChI=1S/C10H17N3O2.2ClH/c1-4-15-10(14)6-13-8(3)9(5-11)7(2)12-13;;/h4-6,11H2,1-3H3;2*1H
InChIKeyFTGOPQBCWHHGQX-UHFFFAOYSA-N
XLogP1.37
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride (CID 86767563) is ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride is CCOC(=O)Cn1nc(C)c(CN)c1C.Cl.Cl.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride?
The InChIKey is FTGOPQBCWHHGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2.2ClH/c1-4-15-10(14)6-13-8(3)9(5-11)7(2)12-13;;/h4-6,11H2,1-3H3;2*1H.
What are the key properties of ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride?
ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride has a molecular weight of 284.19 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 86767563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).