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

C10H16BrN3 — CID 103072043

IUPAC2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)Cn1cc(Br)cn1
InChIInChI=1S/C10H16BrN3/c1-3-4-12-5-9(2)7-14-8-10(11)6-13-14/h6,8,12H,2-5,7H2,1H3
InChIKeyYPKZHHXHMSANHQ-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.20
Rot. Bonds6

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

2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine (PubChem CID 103072043) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is 2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine
PubChem CID103072043
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC Name2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)Cn1cc(Br)cn1
InChIInChI=1S/C10H16BrN3/c1-3-4-12-5-9(2)7-14-8-10(11)6-13-14/h6,8,12H,2-5,7H2,1H3
InChIKeyYPKZHHXHMSANHQ-UHFFFAOYSA-N
XLogP2.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-propylprop-2-en-1-amine?
The IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine (CID 103072043) is 2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine is C=C(CNCCC)Cn1cc(Br)cn1.
What is the InChIKey of 2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine?
The InChIKey is YPKZHHXHMSANHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3/c1-3-4-12-5-9(2)7-14-8-10(11)6-13-14/h6,8,12H,2-5,7H2,1H3.
What are the key properties of 2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine?
2-[(4-bromopyrazol-1-yl)methyl]-N-propylprop-2-en-1-amine has a molecular weight of 258.16 g/mol, XLogP of 2.20, 6 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]-N-propylprop-2-en-1-amine is sourced from PubChem (CID 103072043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).