3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine

C15H20BrN3 — CID 104509106

IUPAC3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
SMILESCc1cc(Br)ccc1-n1nc(C)c(CCCN)c1C
InChIInChI=1S/C15H20BrN3/c1-10-9-13(16)6-7-15(10)19-12(3)14(5-4-8-17)11(2)18-19/h6-7,9H,4-5,8,17H2,1-3H3
InChIKeyMYRNDCLVXSITMZ-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.45
Rot. Bonds4

About 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine

3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine (PubChem CID 104509106) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
PubChem CID104509106
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
SMILESCc1cc(Br)ccc1-n1nc(C)c(CCCN)c1C
InChIInChI=1S/C15H20BrN3/c1-10-9-13(16)6-7-15(10)19-12(3)14(5-4-8-17)11(2)18-19/h6-7,9H,4-5,8,17H2,1-3H3
InChIKeyMYRNDCLVXSITMZ-UHFFFAOYSA-N
XLogP3.45
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine (CID 104509106) is 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine is Cc1cc(Br)ccc1-n1nc(C)c(CCCN)c1C.
What is the InChIKey of 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The InChIKey is MYRNDCLVXSITMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-10-9-13(16)6-7-15(10)19-12(3)14(5-4-8-17)11(2)18-19/h6-7,9H,4-5,8,17H2,1-3H3.
What are the key properties of 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 104509106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).