1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine

C12H12BrClFN3 — CID 84609488

IUPAC1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1nn(C)c(-c2ccc(F)c(Cl)c2)c1Br
InChIInChI=1S/C12H12BrClFN3/c1-16-6-10-11(13)12(18(2)17-10)7-3-4-9(15)8(14)5-7/h3-5,16H,6H2,1-2H3
InChIKeyJNTDXWKSKZBXFL-UHFFFAOYSA-N
MW332.60 g/mol
LogP3.36
Rot. Bonds3

About 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine

1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine (PubChem CID 84609488) has the molecular formula C12H12BrClFN3 and a molecular weight of 332.60 g/mol. Its IUPAC name is 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine
PubChem CID84609488
Molecular FormulaC12H12BrClFN3
Molecular Weight332.60 g/mol
Exact Mass330.99
IUPAC Name1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1nn(C)c(-c2ccc(F)c(Cl)c2)c1Br
InChIInChI=1S/C12H12BrClFN3/c1-16-6-10-11(13)12(18(2)17-10)7-3-4-9(15)8(14)5-7/h3-5,16H,6H2,1-2H3
InChIKeyJNTDXWKSKZBXFL-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609484
1-[4-bromo-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl]-N-methylmethanamine
CID 116818643
[4-bromo-5-(2,4-dichlorophenyl)-1-methylpyrazol-3-yl]methanamine
CID 84610147
1-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylmethanamine
CID 82879726
2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609485
3-(3-chloro-4-fluorophenyl)-1-methylpyrazol-4-amine
CID 83217060
2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84611467
1-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096770
3-(3-chloro-4-fluorophenyl)-1,4-dimethylpyrazol-5-amine
CID 82875760
4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole
CID 153434206
2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84610632
4-bromo-3-(3-chloro-4-fluorophenyl)-1-(2,2-difluoroethyl)pyrazole
CID 134202483

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine (CID 84609488) is 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine is CNCc1nn(C)c(-c2ccc(F)c(Cl)c2)c1Br.
What is the InChIKey of 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine?
The InChIKey is JNTDXWKSKZBXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN3/c1-16-6-10-11(13)12(18(2)17-10)7-3-4-9(15)8(14)5-7/h3-5,16H,6H2,1-2H3.
What are the key properties of 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine?
1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine has a molecular weight of 332.60 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 84609488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).