butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate

C11H17BrN4O3 — CID 51136164

IUPACbutyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate
SMILESCCCCOC(=O)CNC(=O)c1c(Br)nn(C)c1N
InChIInChI=1S/C11H17BrN4O3/c1-3-4-5-19-7(17)6-14-11(18)8-9(12)15-16(2)10(8)13/h3-6,13H2,1-2H3,(H,14,18)
InChIKeyCZYMNHYJSOYCKO-UHFFFAOYSA-N
MW333.19 g/mol
LogP0.84
Rot. Bonds6

About butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate

butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate (PubChem CID 51136164) has the molecular formula C11H17BrN4O3 and a molecular weight of 333.19 g/mol. Its IUPAC name is butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate
PubChem CID51136164
Molecular FormulaC11H17BrN4O3
Molecular Weight333.19 g/mol
Exact Mass332.05
IUPAC Namebutyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate
SMILESCCCCOC(=O)CNC(=O)c1c(Br)nn(C)c1N
InChIInChI=1S/C11H17BrN4O3/c1-3-4-5-19-7(17)6-14-11(18)8-9(12)15-16(2)10(8)13/h3-6,13H2,1-2H3,(H,14,18)
InChIKeyCZYMNHYJSOYCKO-UHFFFAOYSA-N
XLogP0.84
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tridecyl 2-[(4-ethylbenzoyl)amino]acetate
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CID 4935106
methyl 2-[(4-amino-1,3-dimethylpyrazole-5-carbonyl)amino]acetate
CID 66120847
butyl 2-(2,6-dibromoanilino)acetate
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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate?
The IUPAC name of butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate (CID 51136164) is butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate.
What is the SMILES notation for butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate?
The canonical SMILES for butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate is CCCCOC(=O)CNC(=O)c1c(Br)nn(C)c1N.
What is the InChIKey of butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate?
The InChIKey is CZYMNHYJSOYCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O3/c1-3-4-5-19-7(17)6-14-11(18)8-9(12)15-16(2)10(8)13/h3-6,13H2,1-2H3,(H,14,18).
What are the key properties of butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate?
butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate has a molecular weight of 333.19 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate is sourced from PubChem (CID 51136164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).