N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine

C13H16BrFN4 — CID 104776437

IUPACN-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine
SMILESCc1nn(C)cc1C(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN4/c1-8-10(7-19(2)18-8)13(6-16)17-9-3-4-12(15)11(14)5-9/h3-5,7,13,17H,6,16H2,1-2H3
InChIKeyUGWIKWBMUHNHAS-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.74
Rot. Bonds4

About N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine

N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine (PubChem CID 104776437) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine
PubChem CID104776437
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC NameN-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine
SMILESCc1nn(C)cc1C(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN4/c1-8-10(7-19(2)18-8)13(6-16)17-9-3-4-12(15)11(14)5-9/h3-5,7,13,17H,6,16H2,1-2H3
InChIKeyUGWIKWBMUHNHAS-UHFFFAOYSA-N
XLogP2.74
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-N-(2-phenylethyl)-1H-pyrazole-3-methanamine
CID 7017351
3-(4-Bromophenyl)-1-methyl-1H-pyrazole
CID 2819635
3-(3-Bromophenyl)-1-methyl-1H-pyrazole
CID 22329555
(1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine
CID 81347351
N-(4-bromophenyl)-2-(((1,3-dimethyl-1H-pyrazol-4-yl)methyl)(methyl)amino)acetamide
CID 22196261
N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopentanamine
CID 45197359
n-(2-(1h-Pyrazol-1-yl)ethyl)-1-(2-fluorophenyl)ethan-1-amine
CID 53524192
1-(3-bromophenyl)-4-(4,5-dihydro-1H-imidazol-2-yl)pyrazole
CID 57394916
5-ethyl-N-[(4-fluorophenyl)methyl]-1-(2-methylpropyl)pyrazol-4-amine
CID 71906897
1-(3-Bromophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545296
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 75375985
N'-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 75499207

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine (CID 104776437) is N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine is Cc1nn(C)cc1C(CN)Nc1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine?
The InChIKey is UGWIKWBMUHNHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-8-10(7-19(2)18-8)13(6-16)17-9-3-4-12(15)11(14)5-9/h3-5,7,13,17H,6,16H2,1-2H3.
What are the key properties of N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine?
N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine has a molecular weight of 327.20 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 104776437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).