1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine

C12H18BrN5 — CID 106718245

IUPAC1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine
SMILESCCc1nn(C)c(Cn2cnc(CNC)c2)c1Br
InChIInChI=1S/C12H18BrN5/c1-4-10-12(13)11(17(3)16-10)7-18-6-9(5-14-2)15-8-18/h6,8,14H,4-5,7H2,1-3H3
InChIKeyJXAQLSVTPZWDDB-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.71
Rot. Bonds5

About 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine

1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine (PubChem CID 106718245) has the molecular formula C12H18BrN5 and a molecular weight of 312.22 g/mol. Its IUPAC name is 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine
PubChem CID106718245
Molecular FormulaC12H18BrN5
Molecular Weight312.22 g/mol
Exact Mass311.07
IUPAC Name1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine
SMILESCCc1nn(C)c(Cn2cnc(CNC)c2)c1Br
InChIInChI=1S/C12H18BrN5/c1-4-10-12(13)11(17(3)16-10)7-18-6-9(5-14-2)15-8-18/h6,8,14H,4-5,7H2,1-3H3
InChIKeyJXAQLSVTPZWDDB-UHFFFAOYSA-N
XLogP1.71
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine (CID 106718245) is 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine is CCc1nn(C)c(Cn2cnc(CNC)c2)c1Br.
What is the InChIKey of 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine?
The InChIKey is JXAQLSVTPZWDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5/c1-4-10-12(13)11(17(3)16-10)7-18-6-9(5-14-2)15-8-18/h6,8,14H,4-5,7H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine?
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine has a molecular weight of 312.22 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]imidazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 106718245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).