N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine

C13H16BrN3 — CID 67195147

IUPACN-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine
SMILESCN(CCn1cc(Br)cn1)Cc1ccccc1
InChIInChI=1S/C13H16BrN3/c1-16(10-12-5-3-2-4-6-12)7-8-17-11-13(14)9-15-17/h2-6,9,11H,7-8,10H2,1H3
InChIKeyPAOVCDPZJKTYEC-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.78
Rot. Bonds5

About N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine

N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine (PubChem CID 67195147) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine
PubChem CID67195147
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC NameN-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine
SMILESCN(CCn1cc(Br)cn1)Cc1ccccc1
InChIInChI=1S/C13H16BrN3/c1-16(10-12-5-3-2-4-6-12)7-8-17-11-13(14)9-15-17/h2-6,9,11H,7-8,10H2,1H3
InChIKeyPAOVCDPZJKTYEC-UHFFFAOYSA-N
XLogP2.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine?
The IUPAC name of N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine (CID 67195147) is N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine?
The canonical SMILES for N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine is CN(CCn1cc(Br)cn1)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine?
The InChIKey is PAOVCDPZJKTYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-16(10-12-5-3-2-4-6-12)7-8-17-11-13(14)9-15-17/h2-6,9,11H,7-8,10H2,1H3.
What are the key properties of N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine?
N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine has a molecular weight of 294.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromopyrazol-1-yl)-N-methylethanamine is sourced from PubChem (CID 67195147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).