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

C14H24BrN3O — CID 106469561

IUPAC3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine
SMILESCCCNC1CCOCC1Cc1c(Br)c(C)nn1C
InChIInChI=1S/C14H24BrN3O/c1-4-6-16-12-5-7-19-9-11(12)8-13-14(15)10(2)17-18(13)3/h11-12,16H,4-9H2,1-3H3
InChIKeyBSMRXCGFYCRDOY-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.44
Rot. Bonds5

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

3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine (PubChem CID 106469561) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine.

Molecular Properties

Compound Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine
PubChem CID106469561
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine
SMILESCCCNC1CCOCC1Cc1c(Br)c(C)nn1C
InChIInChI=1S/C14H24BrN3O/c1-4-6-16-12-5-7-19-9-11(12)8-13-14(15)10(2)17-18(13)3/h11-12,16H,4-9H2,1-3H3
InChIKeyBSMRXCGFYCRDOY-UHFFFAOYSA-N
XLogP2.44
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.44
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-propyloxan-4-amine?
The IUPAC name of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine (CID 106469561) is 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine.
What is the SMILES notation for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine?
The canonical SMILES for 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine is CCCNC1CCOCC1Cc1c(Br)c(C)nn1C.
What is the InChIKey of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine?
The InChIKey is BSMRXCGFYCRDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-4-6-16-12-5-7-19-9-11(12)8-13-14(15)10(2)17-18(13)3/h11-12,16H,4-9H2,1-3H3.
What are the key properties of 3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine?
3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-propyloxan-4-amine has a molecular weight of 330.27 g/mol, XLogP of 2.44, 5 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-propyloxan-4-amine is sourced from PubChem (CID 106469561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).