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

C13H15BrFN3 — CID 62728744

IUPAC[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(Cc2cc(F)ccc2Br)c(C)c1CN
InChIInChI=1S/C13H15BrFN3/c1-8-12(6-16)9(2)18(17-8)7-10-5-11(15)3-4-13(10)14/h3-5H,6-7,16H2,1-2H3
InChIKeyQXCRHPJJGOMNFK-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.91
Rot. Bonds3

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

[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (PubChem CID 62728744) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is [1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
PubChem CID62728744
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(Cc2cc(F)ccc2Br)c(C)c1CN
InChIInChI=1S/C13H15BrFN3/c1-8-12(6-16)9(2)18(17-8)7-10-5-11(15)3-4-13(10)14/h3-5H,6-7,16H2,1-2H3
InChIKeyQXCRHPJJGOMNFK-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

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Related Compounds

[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanamine
CID 82697692
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647625
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
1-[(2-bromo-5-fluorophenyl)methyl]-5-methylpyrazol-3-amine
CID 51000352
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128749
[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 102856719
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784
[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 114382281
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647581
4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 107906593
1-[1-[(2,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62729526

Frequently Asked Questions

What is the IUPAC name of [1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine (CID 62728744) is [1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is Cc1nn(Cc2cc(F)ccc2Br)c(C)c1CN.
What is the InChIKey of [1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The InChIKey is QXCRHPJJGOMNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-8-12(6-16)9(2)18(17-8)7-10-5-11(15)3-4-13(10)14/h3-5H,6-7,16H2,1-2H3.
What are the key properties of [1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine?
[1-[(2-bromo-5-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-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 62728744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).