methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate

C9H12BrN3O3 — CID 81099400

IUPACmethyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate
SMILESCNC(=O)c1ccn(CC(Br)C(=O)OC)n1
InChIInChI=1S/C9H12BrN3O3/c1-11-8(14)7-3-4-13(12-7)5-6(10)9(15)16-2/h3-4,6H,5H2,1-2H3,(H,11,14)
InChIKeyPIANQFNIOUGSEC-UHFFFAOYSA-N
MW290.12 g/mol
LogP0.18
Rot. Bonds4

About methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate

methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate (PubChem CID 81099400) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate
PubChem CID81099400
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Namemethyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate
SMILESCNC(=O)c1ccn(CC(Br)C(=O)OC)n1
InChIInChI=1S/C9H12BrN3O3/c1-11-8(14)7-3-4-13(12-7)5-6(10)9(15)16-2/h3-4,6H,5H2,1-2H3,(H,11,14)
InChIKeyPIANQFNIOUGSEC-UHFFFAOYSA-N
XLogP0.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate (CID 81099400) is methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate is CNC(=O)c1ccn(CC(Br)C(=O)OC)n1.
What is the InChIKey of methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate?
The InChIKey is PIANQFNIOUGSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-11-8(14)7-3-4-13(12-7)5-6(10)9(15)16-2/h3-4,6H,5H2,1-2H3,(H,11,14).
What are the key properties of methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate?
methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate has a molecular weight of 290.12 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 81099400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).