2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline

C12H13BrClN3 — CID 115557341

IUPAC2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2ccc(Br)c(N)c2)c(C)c1Cl
InChIInChI=1S/C12H13BrClN3/c1-7-12(14)8(2)17(16-7)6-9-3-4-10(13)11(15)5-9/h3-5H,6,15H2,1-2H3
InChIKeyZGQZAHXXTQNTPJ-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.55
Rot. Bonds2

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

2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline (PubChem CID 115557341) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
PubChem CID115557341
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC Name2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2ccc(Br)c(N)c2)c(C)c1Cl
InChIInChI=1S/C12H13BrClN3/c1-7-12(14)8(2)17(16-7)6-9-3-4-10(13)11(15)5-9/h3-5H,6,15H2,1-2H3
InChIKeyZGQZAHXXTQNTPJ-UHFFFAOYSA-N
XLogP3.55
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 62130009
2-bromo-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 114048553
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 55038605
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline
CID 112646319
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 55039076
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 90484280
3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 55241676
2-bromo-5-[(2-methylimidazol-1-yl)methyl]aniline
CID 115557276
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyridin-4-amine
CID 79251384
1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 45052778
4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128432
N-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62447884

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline (CID 115557341) is 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline is Cc1nn(Cc2ccc(Br)c(N)c2)c(C)c1Cl.
What is the InChIKey of 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline?
The InChIKey is ZGQZAHXXTQNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c1-7-12(14)8(2)17(16-7)6-9-3-4-10(13)11(15)5-9/h3-5H,6,15H2,1-2H3.
What are the key properties of 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline?
2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline has a molecular weight of 314.61 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 115557341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).