2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine

C7H10BrN3 — CID 103072039

IUPAC2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CN)Cn1cc(Br)cn1
InChIInChI=1S/C7H10BrN3/c1-6(2-9)4-11-5-7(8)3-10-11/h3,5H,1-2,4,9H2
InChIKeyJAXNRIHHNFLPGJ-UHFFFAOYSA-N
MW216.08 g/mol
LogP1.16
Rot. Bonds3

About 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine

2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine (PubChem CID 103072039) has the molecular formula C7H10BrN3 and a molecular weight of 216.08 g/mol. Its IUPAC name is 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine
PubChem CID103072039
Molecular FormulaC7H10BrN3
Molecular Weight216.08 g/mol
Exact Mass215.01
IUPAC Name2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CN)Cn1cc(Br)cn1
InChIInChI=1S/C7H10BrN3/c1-6(2-9)4-11-5-7(8)3-10-11/h3,5H,1-2,4,9H2
InChIKeyJAXNRIHHNFLPGJ-UHFFFAOYSA-N
XLogP1.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine (CID 103072039) is 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine is C=C(CN)Cn1cc(Br)cn1.
What is the InChIKey of 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine?
The InChIKey is JAXNRIHHNFLPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3/c1-6(2-9)4-11-5-7(8)3-10-11/h3,5H,1-2,4,9H2.
What are the key properties of 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine?
2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine has a molecular weight of 216.08 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromopyrazol-1-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103072039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).