4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline

C12H12BrF2N3 — CID 65467560

IUPAC4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline
SMILESCc1n[nH]c(C)c1CNc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H12BrF2N3/c1-6-9(7(2)18-17-6)5-16-12-10(14)3-8(13)4-11(12)15/h3-4,16H,5H2,1-2H3,(H,17,18)
InChIKeyIIBBBJCXDXTITK-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.68
Rot. Bonds3

About 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline

4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline (PubChem CID 65467560) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline
PubChem CID65467560
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC Name4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline
SMILESCc1n[nH]c(C)c1CNc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H12BrF2N3/c1-6-9(7(2)18-17-6)5-16-12-10(14)3-8(13)4-11(12)15/h3-4,16H,5H2,1-2H3,(H,17,18)
InChIKeyIIBBBJCXDXTITK-UHFFFAOYSA-N
XLogP3.68
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643733
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline
CID 79054856
1-(5-bromo-2-fluorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
CID 61068725
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310437
4-bromo-2,6-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 65467186
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylaniline
CID 43644839
2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644783
methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
CID 43731467
N-benzyl-4-bromo-2,6-difluoroaniline
CID 65469115
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline
CID 43645020
5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43644891
4-bromo-2,6-difluoro-N-(pyrimidin-2-ylmethyl)aniline
CID 65469563

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline (CID 65467560) is 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline is Cc1n[nH]c(C)c1CNc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline?
The InChIKey is IIBBBJCXDXTITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c1-6-9(7(2)18-17-6)5-16-12-10(14)3-8(13)4-11(12)15/h3-4,16H,5H2,1-2H3,(H,17,18).
What are the key properties of 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline?
4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline has a molecular weight of 316.15 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline is sourced from PubChem (CID 65467560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).