N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine

C9H16BrN3 — CID 130616474

IUPACN-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine
SMILESCCN(C)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C9H16BrN3/c1-5-12(4)6-13-8(3)9(10)7(2)11-13/h5-6H2,1-4H3
InChIKeyDTXJBKWNNICJEE-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.17
Rot. Bonds3

About N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine

N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine (PubChem CID 130616474) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine
PubChem CID130616474
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC NameN-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine
SMILESCCN(C)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C9H16BrN3/c1-5-12(4)6-13-8(3)9(10)7(2)11-13/h5-6H2,1-4H3
InChIKeyDTXJBKWNNICJEE-UHFFFAOYSA-N
XLogP2.17
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine?
The IUPAC name of N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine (CID 130616474) is N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine.
What is the SMILES notation for N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine?
The canonical SMILES for N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine is CCN(C)Cn1nc(C)c(Br)c1C.
What is the InChIKey of N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine?
The InChIKey is DTXJBKWNNICJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-5-12(4)6-13-8(3)9(10)7(2)11-13/h5-6H2,1-4H3.
What are the key properties of N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine?
N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine has a molecular weight of 246.15 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 130616474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).