3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline

C18H18BrN3O — CID 54853025

IUPAC3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline
SMILESCC(C)Oc1ccc(-c2cc(-c3cccc(N)c3)n[nH]2)cc1Br
InChIInChI=1S/C18H18BrN3O/c1-11(2)23-18-7-6-13(9-15(18)19)17-10-16(21-22-17)12-4-3-5-14(20)8-12/h3-11H,20H2,1-2H3,(H,21,22)
InChIKeyLPBPTVYDZRMREC-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.88
Rot. Bonds4

About 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline

3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline (PubChem CID 54853025) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline
PubChem CID54853025
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline
SMILESCC(C)Oc1ccc(-c2cc(-c3cccc(N)c3)n[nH]2)cc1Br
InChIInChI=1S/C18H18BrN3O/c1-11(2)23-18-7-6-13(9-15(18)19)17-10-16(21-22-17)12-4-3-5-14(20)8-12/h3-11H,20H2,1-2H3,(H,21,22)
InChIKeyLPBPTVYDZRMREC-UHFFFAOYSA-N
XLogP4.88
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis(4-methoxyphenyl)-1H-pyrazole
CID 658538
3-(4-methoxyphenyl)-5-phenyl-1H-pyrazole
CID 290611
2-(3-(4-Methoxyphenyl)-1H-pyrazol-5-YL)aniline
CID 54852112
5-(oxan-4-yl)-3-(4-phenoxyphenyl)-1H-pyrazole
CID 23656797
4-[6-(4-bromophenoxy)hexyl]-3,5-diethyl-1H-pyrazole
CID 6482620
5-(4-Butoxy-phenyl)-3-methyl-1H-pyrazole
CID 11379226
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 24828141
3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrazole
CID 44546905
4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]aniline
CID 44547368
5-(4-bromophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 46888077
5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenyl-1H-pyrazole
CID 71770202
5-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole
CID 155516004

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline?
The IUPAC name of 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline (CID 54853025) is 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline is CC(C)Oc1ccc(-c2cc(-c3cccc(N)c3)n[nH]2)cc1Br.
What is the InChIKey of 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline?
The InChIKey is LPBPTVYDZRMREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-11(2)23-18-7-6-13(9-15(18)19)17-10-16(21-22-17)12-4-3-5-14(20)8-12/h3-11H,20H2,1-2H3,(H,21,22).
What are the key properties of 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline?
3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline has a molecular weight of 372.27 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 54853025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).