3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline

C13H16BrN3O — CID 114273765

IUPAC3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline
SMILESCCCOc1cnn(Cc2ccc(N)cc2Br)c1
InChIInChI=1S/C13H16BrN3O/c1-2-5-18-12-7-16-17(9-12)8-10-3-4-11(15)6-13(10)14/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeyNEDLPNALWDQAQY-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.06
Rot. Bonds5

About 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline

3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline (PubChem CID 114273765) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline
PubChem CID114273765
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline
SMILESCCCOc1cnn(Cc2ccc(N)cc2Br)c1
InChIInChI=1S/C13H16BrN3O/c1-2-5-18-12-7-16-17(9-12)8-10-3-4-11(15)6-13(10)14/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeyNEDLPNALWDQAQY-UHFFFAOYSA-N
XLogP3.06
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-propoxy-1-propylpyrazole
CID 116805185
3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 60791193
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propoxypyrazole
CID 114273974
4-[3-(1-propylpyrazol-4-yl)oxypropyl]aniline
CID 114608509
[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102774129
[2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine
CID 107275288
[4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylphenyl]methanamine
CID 114273801
3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338231
3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102765633
4-(1-ethylpyrazol-4-yl)oxy-3-fluoroaniline
CID 116800238
2-(1-propylpyrazol-4-yl)oxypyridin-4-amine
CID 116800439
3-bromo-4-butylaniline
CID 126973176

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline (CID 114273765) is 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline is CCCOc1cnn(Cc2ccc(N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline?
The InChIKey is NEDLPNALWDQAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-5-18-12-7-16-17(9-12)8-10-3-4-11(15)6-13(10)14/h3-4,6-7,9H,2,5,8,15H2,1H3.
What are the key properties of 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline?
3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline has a molecular weight of 310.19 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 114273765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).