3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine

C13H16BrN3 — CID 105424003

IUPAC3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine
SMILESCn1cc(-c2cccc(Br)c2)c(CCCN)n1
InChIInChI=1S/C13H16BrN3/c1-17-9-12(13(16-17)6-3-7-15)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7,15H2,1H3
InChIKeyJKVGOTLOFKBEPU-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.74
Rot. Bonds4

About 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine

3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine (PubChem CID 105424003) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine
PubChem CID105424003
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine
SMILESCn1cc(-c2cccc(Br)c2)c(CCCN)n1
InChIInChI=1S/C13H16BrN3/c1-17-9-12(13(16-17)6-3-7-15)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7,15H2,1H3
InChIKeyJKVGOTLOFKBEPU-UHFFFAOYSA-N
XLogP2.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-bromophenyl)-5-methyl-1H-imidazol-2-yl]propan-1-amine
CID 114079195
3-(4-chloro-1-methylpyrazol-3-yl)propan-1-amine
CID 55267157
3-(1-methyl-4-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 105422777
4-(3-bromophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,2-oxazol-5-amine
CID 102801823
3-[4-(3-bromophenyl)-6-methylpyrimidin-2-yl]propan-1-amine
CID 116892905
2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline
CID 66009334
3-(3-bromophenyl)-1-propylpyrazol-4-amine
CID 83222234
3-[4-(2-bromophenyl)-1-methylpyrazol-3-yl]-N-methylpropan-1-amine
CID 105424049
3-[5-(3-bromophenyl)tetrazol-1-yl]propan-1-amine
CID 61373336
[5-(3-bromophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207882
4-(3-bromophenyl)-1-methylimidazole
CID 54081748
4-(3-ethyl-1-methylpyrazol-4-yl)-2-methylaniline
CID 66008901

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine (CID 105424003) is 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine is Cn1cc(-c2cccc(Br)c2)c(CCCN)n1.
What is the InChIKey of 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine?
The InChIKey is JKVGOTLOFKBEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-9-12(13(16-17)6-3-7-15)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7,15H2,1H3.
What are the key properties of 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine?
3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine has a molecular weight of 294.20 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromophenyl)-1-methylpyrazol-3-yl]propan-1-amine is sourced from PubChem (CID 105424003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).