4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline

C12H14BrN3 — CID 79578438

IUPAC4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
SMILESCc1c(CNc2ccc(Br)cc2)cnn1C
InChIInChI=1S/C12H14BrN3/c1-9-10(8-15-16(9)2)7-14-12-5-3-11(13)4-6-12/h3-6,8,14H,7H2,1-2H3
InChIKeyKWBXNJUJOYWQRY-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.10
Rot. Bonds3

About 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline

4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline (PubChem CID 79578438) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
PubChem CID79578438
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
SMILESCc1c(CNc2ccc(Br)cc2)cnn1C
InChIInChI=1S/C12H14BrN3/c1-9-10(8-15-16(9)2)7-14-12-5-3-11(13)4-6-12/h3-6,8,14H,7H2,1-2H3
InChIKeyKWBXNJUJOYWQRY-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylaniline
CID 19619046
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 19619060
1-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 113259835
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238
4-(difluoromethylsulfanyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79579399
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline
CID 79568946
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 79579398
2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]ethanol
CID 109482346
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 79569429
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
CID 79570390
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline
CID 79568768
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-1-ethylpyridin-2-one
CID 79579074

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline (CID 79578438) is 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline is Cc1c(CNc2ccc(Br)cc2)cnn1C.
What is the InChIKey of 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is KWBXNJUJOYWQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-9-10(8-15-16(9)2)7-14-12-5-3-11(13)4-6-12/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 280.17 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 79578438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).