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

C9H17Cl2N3O2 — CID 71757186

IUPACmethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
SMILESCOC(=O)Cn1nc(C)c(CN)c1C.Cl.Cl
InChIInChI=1S/C9H15N3O2.2ClH/c1-6-8(4-10)7(2)12(11-6)5-9(13)14-3;;/h4-5,10H2,1-3H3;2*1H
InChIKeyHAWDSTJTISLILR-UHFFFAOYSA-N
MW270.16 g/mol
LogP0.98
Rot. Bonds3

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

methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride (PubChem CID 71757186) has the molecular formula C9H17Cl2N3O2 and a molecular weight of 270.16 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
PubChem CID71757186
Molecular FormulaC9H17Cl2N3O2
Molecular Weight270.16 g/mol
Exact Mass269.07
IUPAC Namemethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
SMILESCOC(=O)Cn1nc(C)c(CN)c1C.Cl.Cl
InChIInChI=1S/C9H15N3O2.2ClH/c1-6-8(4-10)7(2)12(11-6)5-9(13)14-3;;/h4-5,10H2,1-3H3;2*1H
InChIKeyHAWDSTJTISLILR-UHFFFAOYSA-N
XLogP0.98
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride?
The IUPAC name of methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride (CID 71757186) is methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride is COC(=O)Cn1nc(C)c(CN)c1C.Cl.Cl.
What is the InChIKey of methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride?
The InChIKey is HAWDSTJTISLILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2.2ClH/c1-6-8(4-10)7(2)12(11-6)5-9(13)14-3;;/h4-5,10H2,1-3H3;2*1H.
What are the key properties of methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride?
methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride has a molecular weight of 270.16 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 71757186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).