[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine

C13H15BrFN3 — CID 43647471

IUPAC[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(Cc2cc(Br)ccc2F)c(C)c1CN
InChIInChI=1S/C13H15BrFN3/c1-8-12(6-16)9(2)18(17-8)7-10-5-11(14)3-4-13(10)15/h3-5H,6-7,16H2,1-2H3
InChIKeyXJLSABVOIIWESW-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.91
Rot. Bonds3

About [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine

[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (PubChem CID 43647471) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
PubChem CID43647471
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(Cc2cc(Br)ccc2F)c(C)c1CN
InChIInChI=1S/C13H15BrFN3/c1-8-12(6-16)9(2)18(17-8)7-10-5-11(14)3-4-13(10)15/h3-5H,6-7,16H2,1-2H3
InChIKeyXJLSABVOIIWESW-UHFFFAOYSA-N
XLogP2.91
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine with MolForge

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Related Compounds

1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62731319
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 114382281
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128749
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647581
[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 102856719
1-[(5-chloro-2-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 103051638
3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458941
2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774452
2-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 63094942
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole
CID 65318538

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (CID 43647471) is [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is Cc1nn(Cc2cc(Br)ccc2F)c(C)c1CN.
What is the InChIKey of [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The InChIKey is XJLSABVOIIWESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-8-12(6-16)9(2)18(17-8)7-10-5-11(14)3-4-13(10)15/h3-5H,6-7,16H2,1-2H3.
What are the key properties of [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine has a molecular weight of 312.19 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 43647471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).