4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline

C13H16BrN3O — CID 71982518

IUPAC4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline
SMILESCCn1cc(CNc2ccc(Br)c(OC)c2)cn1
InChIInChI=1S/C13H16BrN3O/c1-3-17-9-10(8-16-17)7-15-11-4-5-12(14)13(6-11)18-2/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyNHKSXZPACQCGCZ-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.29
Rot. Bonds5

About 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline

4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline (PubChem CID 71982518) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline
PubChem CID71982518
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline
SMILESCCn1cc(CNc2ccc(Br)c(OC)c2)cn1
InChIInChI=1S/C13H16BrN3O/c1-3-17-9-10(8-16-17)7-15-11-4-5-12(14)13(6-11)18-2/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyNHKSXZPACQCGCZ-UHFFFAOYSA-N
XLogP3.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126887
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
N-[(1-ethylpyrazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 62128287
N-[(1-ethylpyrazol-4-yl)methyl]-3-(methoxymethyl)aniline
CID 62126525
1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 17269510
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 19625859
5-[(1-ethylpyrazol-4-yl)methylamino]isoindole-1,3-dione
CID 103569190
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-propylaniline
CID 62127247
1-N-[(1-ethylpyrazol-4-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378214
4-[[(1-ethylpyrazol-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 19625872

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline (CID 71982518) is 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline is CCn1cc(CNc2ccc(Br)c(OC)c2)cn1.
What is the InChIKey of 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline?
The InChIKey is NHKSXZPACQCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-17-9-10(8-16-17)7-15-11-4-5-12(14)13(6-11)18-2/h4-6,8-9,15H,3,7H2,1-2H3.
What are the key properties of 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline?
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline has a molecular weight of 310.20 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline is sourced from PubChem (CID 71982518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).