2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline

C12H16BrN5 — CID 105223904

IUPAC2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline
SMILESCCn1ncc(Br)c1C(NN)c1ccccc1N
InChIInChI=1S/C12H16BrN5/c1-2-18-12(9(13)7-16-18)11(17-15)8-5-3-4-6-10(8)14/h3-7,11,17H,2,14-15H2,1H3
InChIKeyOGKYYUAUIHXMRJ-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.80
Rot. Bonds4

About 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline

2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline (PubChem CID 105223904) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline.

Molecular Properties

Compound Name2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline
PubChem CID105223904
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline
SMILESCCn1ncc(Br)c1C(NN)c1ccccc1N
InChIInChI=1S/C12H16BrN5/c1-2-18-12(9(13)7-16-18)11(17-15)8-5-3-4-6-10(8)14/h3-7,11,17H,2,14-15H2,1H3
InChIKeyOGKYYUAUIHXMRJ-UHFFFAOYSA-N
XLogP1.80
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-hydrazinylmethyl]aniline
CID 105223775
[(4-bromo-1-ethylpyrazol-5-yl)-(2-tert-butylphenyl)methyl]hydrazine
CID 105336163
[1-benzothiophen-3-yl-(4-bromo-1-ethylpyrazol-5-yl)methyl]hydrazine
CID 105336177
[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-pyridinyl)methyl]hydrazine
CID 105336201
[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-difluorophenyl)methyl]hydrazine
CID 105219437
[(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-5-ylmethyl]hydrazine
CID 102924309
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-fluorophenyl)methyl]ethanamine
CID 114650671
2-[4-bromo-5-[(2-bromophenyl)-hydrazinylmethyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105208582
[(4-bromo-1-ethylpyrazol-5-yl)-(3-fluoro-2-pyridinyl)methyl]hydrazine
CID 105257897
[(4-bromo-1-ethylpyrazol-5-yl)-(3-ethyl-2-pyridinyl)methyl]hydrazine
CID 105263858
[(4-bromo-1-ethylpyrazol-5-yl)-(5-chlorothiophen-2-yl)methyl]hydrazine
CID 105336143
[(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-pyridinyl)methyl]hydrazine
CID 105251541

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline?
The IUPAC name of 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline (CID 105223904) is 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline.
What is the SMILES notation for 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline?
The canonical SMILES for 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline is CCn1ncc(Br)c1C(NN)c1ccccc1N.
What is the InChIKey of 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline?
The InChIKey is OGKYYUAUIHXMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-2-18-12(9(13)7-16-18)11(17-15)8-5-3-4-6-10(8)14/h3-7,11,17H,2,14-15H2,1H3.
What are the key properties of 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline?
2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline has a molecular weight of 310.20 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethylpyrazol-5-yl)-hydrazinylmethyl]aniline is sourced from PubChem (CID 105223904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).