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

C14H18BrN3 — CID 79224848

IUPAC3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
SMILESCc1nn(-c2ccccc2Br)c(C)c1CCCN
InChIInChI=1S/C14H18BrN3/c1-10-12(6-5-9-16)11(2)18(17-10)14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9,16H2,1-2H3
InChIKeySEBKFMOJFWAFBO-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.14
Rot. Bonds4

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

3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine (PubChem CID 79224848) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
PubChem CID79224848
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
SMILESCc1nn(-c2ccccc2Br)c(C)c1CCCN
InChIInChI=1S/C14H18BrN3/c1-10-12(6-5-9-16)11(2)18(17-10)14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9,16H2,1-2H3
InChIKeySEBKFMOJFWAFBO-UHFFFAOYSA-N
XLogP3.14
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine (CID 79224848) is 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine is Cc1nn(-c2ccccc2Br)c(C)c1CCCN.
What is the InChIKey of 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The InChIKey is SEBKFMOJFWAFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10-12(6-5-9-16)11(2)18(17-10)14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9,16H2,1-2H3.
What are the key properties of 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 79224848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).