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

C12H20BrN3O — CID 106469199

IUPAC3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine
SMILESCNC1CCOCC1Cc1c(Br)c(C)nn1C
InChIInChI=1S/C12H20BrN3O/c1-8-12(13)11(16(3)15-8)6-9-7-17-5-4-10(9)14-2/h9-10,14H,4-7H2,1-3H3
InChIKeyALCJTQHKRHAZFR-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.66
Rot. Bonds3

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

3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine (PubChem CID 106469199) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine
PubChem CID106469199
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine
SMILESCNC1CCOCC1Cc1c(Br)c(C)nn1C
InChIInChI=1S/C12H20BrN3O/c1-8-12(13)11(16(3)15-8)6-9-7-17-5-4-10(9)14-2/h9-10,14H,4-7H2,1-3H3
InChIKeyALCJTQHKRHAZFR-UHFFFAOYSA-N
XLogP1.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine?
The IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine (CID 106469199) is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine is CNC1CCOCC1Cc1c(Br)c(C)nn1C.
What is the InChIKey of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine?
The InChIKey is ALCJTQHKRHAZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-8-12(13)11(16(3)15-8)6-9-7-17-5-4-10(9)14-2/h9-10,14H,4-7H2,1-3H3.
What are the key properties of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine?
3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine has a molecular weight of 302.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 106469199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).