N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide

C8H12BrN3O — CID 169243161

IUPACN-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide
SMILESCCn1nc(Br)cc1CCNC=O
InChIInChI=1S/C8H12BrN3O/c1-2-12-7(3-4-10-6-13)5-8(9)11-12/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyRZYHASYQAKHUSW-UHFFFAOYSA-N
MW246.11 g/mol
LogP0.95
Rot. Bonds5

About N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide

N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide (PubChem CID 169243161) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide
PubChem CID169243161
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC NameN-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide
SMILESCCn1nc(Br)cc1CCNC=O
InChIInChI=1S/C8H12BrN3O/c1-2-12-7(3-4-10-6-13)5-8(9)11-12/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyRZYHASYQAKHUSW-UHFFFAOYSA-N
XLogP0.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide?
The IUPAC name of N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide (CID 169243161) is N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide.
What is the SMILES notation for N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide?
The canonical SMILES for N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide is CCn1nc(Br)cc1CCNC=O.
What is the InChIKey of N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide?
The InChIKey is RZYHASYQAKHUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-2-12-7(3-4-10-6-13)5-8(9)11-12/h5-6H,2-4H2,1H3,(H,10,13).
What are the key properties of N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide?
N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide has a molecular weight of 246.11 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-1-ethylpyrazol-5-yl)ethyl]formamide is sourced from PubChem (CID 169243161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).