methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate

C12H20BrN3O2 — CID 62130453

IUPACmethyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CCCn1nc(C)c(Br)c1C
InChIInChI=1S/C12H20BrN3O2/c1-8-10(13)9(2)16(15-8)7-5-6-12(3,14)11(17)18-4/h5-7,14H2,1-4H3
InChIKeyMWINRDBKCXSNPO-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate

methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate (PubChem CID 62130453) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
PubChem CID62130453
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Namemethyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CCCn1nc(C)c(Br)c1C
InChIInChI=1S/C12H20BrN3O2/c1-8-10(13)9(2)16(15-8)7-5-6-12(3,14)11(17)18-4/h5-7,14H2,1-4H3
InChIKeyMWINRDBKCXSNPO-UHFFFAOYSA-N
XLogP1.93
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate?
The IUPAC name of methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate (CID 62130453) is methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate.
What is the SMILES notation for methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate?
The canonical SMILES for methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate is COC(=O)C(C)(N)CCCn1nc(C)c(Br)c1C.
What is the InChIKey of methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate?
The InChIKey is MWINRDBKCXSNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-8-10(13)9(2)16(15-8)7-5-6-12(3,14)11(17)18-4/h5-7,14H2,1-4H3.
What are the key properties of methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate?
methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate has a molecular weight of 318.22 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate is sourced from PubChem (CID 62130453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).