5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide

C8H12BrN3O3 — CID 170606818

IUPAC5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide
SMILESCOC(CNC(=O)c1cc(Br)[nH]n1)OC
InChIInChI=1S/C8H12BrN3O3/c1-14-7(15-2)4-10-8(13)5-3-6(9)12-11-5/h3,7H,4H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyJFROMAUIZIBOKV-UHFFFAOYSA-N
MW278.11 g/mol
LogP0.52
Rot. Bonds5

About 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide

5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide (PubChem CID 170606818) has the molecular formula C8H12BrN3O3 and a molecular weight of 278.11 g/mol. Its IUPAC name is 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide
PubChem CID170606818
Molecular FormulaC8H12BrN3O3
Molecular Weight278.11 g/mol
Exact Mass277.01
IUPAC Name5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide
SMILESCOC(CNC(=O)c1cc(Br)[nH]n1)OC
InChIInChI=1S/C8H12BrN3O3/c1-14-7(15-2)4-10-8(13)5-3-6(9)12-11-5/h3,7H,4H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyJFROMAUIZIBOKV-UHFFFAOYSA-N
XLogP0.52
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide (CID 170606818) is 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide is COC(CNC(=O)c1cc(Br)[nH]n1)OC.
What is the InChIKey of 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is JFROMAUIZIBOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3/c1-14-7(15-2)4-10-8(13)5-3-6(9)12-11-5/h3,7H,4H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide?
5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 278.11 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-dimethoxyethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 170606818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).