N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

C12H18BrN5O — CID 63072116

IUPACN-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1-n1cc(Br)cn1
InChIInChI=1S/C12H18BrN5O/c1-9-11(7-14-4-5-19-3)12(17(2)16-9)18-8-10(13)6-15-18/h6,8,14H,4-5,7H2,1-3H3
InChIKeyFAZOIVXSBNDCBM-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.41
Rot. Bonds6

About N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 63072116) has the molecular formula C12H18BrN5O and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID63072116
Molecular FormulaC12H18BrN5O
Molecular Weight328.21 g/mol
Exact Mass327.07
IUPAC NameN-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1-n1cc(Br)cn1
InChIInChI=1S/C12H18BrN5O/c1-9-11(7-14-4-5-19-3)12(17(2)16-9)18-8-10(13)6-15-18/h6,8,14H,4-5,7H2,1-3H3
InChIKeyFAZOIVXSBNDCBM-UHFFFAOYSA-N
XLogP1.41
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 63072116) is N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1-n1cc(Br)cn1.
What is the InChIKey of N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is FAZOIVXSBNDCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O/c1-9-11(7-14-4-5-19-3)12(17(2)16-9)18-8-10(13)6-15-18/h6,8,14H,4-5,7H2,1-3H3.
What are the key properties of N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 328.21 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63072116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).