2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline

C12H12BrN3 — CID 106935327

IUPAC2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
SMILESC=Cn1cc(CNc2ccccc2Br)cn1
InChIInChI=1S/C12H12BrN3/c1-2-16-9-10(8-15-16)7-14-12-6-4-3-5-11(12)13/h2-6,8-9,14H,1,7H2
InChIKeyHCHJCZKKIRXDHM-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.36
Rot. Bonds4

About 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline

2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline (PubChem CID 106935327) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
PubChem CID106935327
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
SMILESC=Cn1cc(CNc2ccccc2Br)cn1
InChIInChI=1S/C12H12BrN3/c1-2-16-9-10(8-15-16)7-14-12-6-4-3-5-11(12)13/h2-6,8-9,14H,1,7H2
InChIKeyHCHJCZKKIRXDHM-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]naphthalen-1-amine
CID 106935180
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline
CID 106936174
N-[(1-ethenylpyrazol-4-yl)methyl]-2-ethoxyaniline
CID 106935198
3-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylbenzenesulfonamide
CID 106936560
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 106936522
2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935218
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 106936572
2-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-5-methylaniline
CID 107094615
N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 106937158
N-[(1-ethenylpyrazol-4-yl)methyl]hydroxylamine
CID 106937175
N-[(1-ethenylpyrazol-4-yl)methyl]-2,5-dimethylpyrrol-1-amine
CID 106937029

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline (CID 106935327) is 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline is C=Cn1cc(CNc2ccccc2Br)cn1.
What is the InChIKey of 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The InChIKey is HCHJCZKKIRXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-2-16-9-10(8-15-16)7-14-12-6-4-3-5-11(12)13/h2-6,8-9,14H,1,7H2.
What are the key properties of 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline has a molecular weight of 278.15 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 106935327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).