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

C12H14BrN3 — CID 62125641

IUPAC4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCn1cc(CNc2ccc(Br)cc2)cn1
InChIInChI=1S/C12H14BrN3/c1-2-16-9-10(8-15-16)7-14-12-5-3-11(13)4-6-12/h3-6,8-9,14H,2,7H2,1H3
InChIKeyRYEFRVUWZLMGBH-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.28
Rot. Bonds4

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

4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline (PubChem CID 62125641) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
PubChem CID62125641
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCn1cc(CNc2ccc(Br)cc2)cn1
InChIInChI=1S/C12H14BrN3/c1-2-16-9-10(8-15-16)7-14-12-5-3-11(13)4-6-12/h3-6,8-9,14H,2,7H2,1H3
InChIKeyRYEFRVUWZLMGBH-UHFFFAOYSA-N
XLogP3.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethylpyrazol-4-yl)methyl]-4-propylaniline
CID 62127247
5-bromo-N-[(1-ethylpyrazol-4-yl)methyl]pyridin-3-amine
CID 115770597
2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126001
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 71982518
N-[(1-ethylpyrazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 62128287
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126887
ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569198
N-[(1-ethylpyrazol-4-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 103930510
N-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 103818685
5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 82708679
1-ethyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126964986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline (CID 62125641) is 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline is CCn1cc(CNc2ccc(Br)cc2)cn1.
What is the InChIKey of 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The InChIKey is RYEFRVUWZLMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-2-16-9-10(8-15-16)7-14-12-5-3-11(13)4-6-12/h3-6,8-9,14H,2,7H2,1H3.
What are the key properties of 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline has a molecular weight of 280.17 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 62125641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).