1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine

C12H11BrF3N3 — CID 116818647

IUPAC1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1nn(-c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C12H11BrF3N3/c1-17-6-11-10(13)7-19(18-11)9-4-2-3-8(5-9)12(14,15)16/h2-5,7,17H,6H2,1H3
InChIKeyXOZYRRFDRLNEGG-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.37
Rot. Bonds3

About 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine

1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 116818647) has the molecular formula C12H11BrF3N3 and a molecular weight of 334.14 g/mol. Its IUPAC name is 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine
PubChem CID116818647
Molecular FormulaC12H11BrF3N3
Molecular Weight334.14 g/mol
Exact Mass333.01
IUPAC Name1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1nn(-c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C12H11BrF3N3/c1-17-6-11-10(13)7-19(18-11)9-4-2-3-8(5-9)12(14,15)16/h2-5,7,17H,6H2,1H3
InChIKeyXOZYRRFDRLNEGG-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl]-N-methylmethanamine
CID 116818643
1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine
CID 116818632
[4-bromo-1-(3-fluorophenyl)pyrazol-3-yl]methanamine
CID 83903258
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine
CID 117167604
5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072174
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 119504405
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 119504404
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676
1-(4-chloro-1-phenylpyrazol-3-yl)-N-methylmethanamine
CID 83890375
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119500898
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 10982289

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine (CID 116818647) is 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine is CNCc1nn(-c2cccc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is XOZYRRFDRLNEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3/c1-17-6-11-10(13)7-19(18-11)9-4-2-3-8(5-9)12(14,15)16/h2-5,7,17H,6H2,1H3.
What are the key properties of 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine?
1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 334.14 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 116818647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).