3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide

C12H12BrN3O2 — CID 47451879

IUPAC3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide
SMILESCCONC(=O)c1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C12H12BrN3O2/c1-2-18-15-12(17)9-4-3-5-11(6-9)16-8-10(13)7-14-16/h3-8H,2H2,1H3,(H,15,17)
InChIKeyCJXTUSBNGNAKFZ-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.32
Rot. Bonds4

About 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide

3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide (PubChem CID 47451879) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide
PubChem CID47451879
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide
SMILESCCONC(=O)c1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C12H12BrN3O2/c1-2-18-15-12(17)9-4-3-5-11(6-9)16-8-10(13)7-14-16/h3-8H,2H2,1H3,(H,15,17)
InChIKeyCJXTUSBNGNAKFZ-UHFFFAOYSA-N
XLogP2.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide (CID 47451879) is 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide is CCONC(=O)c1cccc(-n2cc(Br)cn2)c1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide?
The InChIKey is CJXTUSBNGNAKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-18-15-12(17)9-4-3-5-11(6-9)16-8-10(13)7-14-16/h3-8H,2H2,1H3,(H,15,17).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide?
3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide has a molecular weight of 310.15 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-ethoxybenzamide is sourced from PubChem (CID 47451879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).