3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline

C13H16BrN3 — CID 62564004

IUPAC3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline
SMILESCc1cc(C)n(CCNc2cccc(Br)c2)n1
InChIInChI=1S/C13H16BrN3/c1-10-8-11(2)17(16-10)7-6-15-13-5-3-4-12(14)9-13/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeySQZFTUAZCQVJFH-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.37
Rot. Bonds4

About 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline

3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline (PubChem CID 62564004) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline
PubChem CID62564004
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline
SMILESCc1cc(C)n(CCNc2cccc(Br)c2)n1
InChIInChI=1S/C13H16BrN3/c1-10-8-11(2)17(16-10)7-6-15-13-5-3-4-12(14)9-13/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeySQZFTUAZCQVJFH-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline
CID 55087988
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]hydroxylamine
CID 122626197
3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline
CID 63556023
3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62580146
1-N,4-N-bis[(3,5-dimethylpyrazol-1-yl)methyl]benzene-1,4-diamine
CID 86240753
3-bromo-N-octylaniline
CID 43129310
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 44824469
3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline
CID 63502175
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2,6-dimethoxybenzamide
CID 35525595
3-bromo-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]aniline
CID 62582268
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114537305
(2S)-1-(3-bromoanilino)butan-2-ol
CID 93345591

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline (CID 62564004) is 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline is Cc1cc(C)n(CCNc2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline?
The InChIKey is SQZFTUAZCQVJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10-8-11(2)17(16-10)7-6-15-13-5-3-4-12(14)9-13/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline?
3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline has a molecular weight of 294.20 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline is sourced from PubChem (CID 62564004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).