1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine

C13H16BrN3O — CID 117230376

IUPAC1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine
SMILESCNC(C)COc1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C13H16BrN3O/c1-10(15-2)9-18-13-7-16-17(8-13)12-5-3-4-11(14)6-12/h3-8,10,15H,9H2,1-2H3
InChIKeyHQYAGLLPJUYKAO-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.62
Rot. Bonds5

About 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine

1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine (PubChem CID 117230376) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine
PubChem CID117230376
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine
SMILESCNC(C)COc1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C13H16BrN3O/c1-10(15-2)9-18-13-7-16-17(8-13)12-5-3-4-11(14)6-12/h3-8,10,15H,9H2,1-2H3
InChIKeyHQYAGLLPJUYKAO-UHFFFAOYSA-N
XLogP2.62
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(methylamino)propoxy]pyrazol-1-yl]phenol
CID 117230221
1-[1-(2-methoxyphenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine
CID 117230222
4-(azetidin-3-ylmethoxy)-1-(3-bromophenyl)pyrazole
CID 117230313
1-(3-bromophenyl)pyrazol-4-amine
CID 43542774
1-[1-(3-fluorophenyl)pyrazol-4-yl]oxy-N-methylmethanamine
CID 117230345
1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
CID 135344077
(2R)-1-(4-bromophenoxy)-N-methylpropan-2-amine
CID 161260305
N-methyl-3-[1-(3-methylphenyl)pyrazol-4-yl]oxypropan-1-amine
CID 117230384
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxyethanamine
CID 117230337
3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutan-1-ol
CID 71009106
2-[1-(3-methoxyphenyl)pyrazol-4-yl]oxyethanamine
CID 117229758
1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methylethanamine
CID 105489793

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine?
The IUPAC name of 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine (CID 117230376) is 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine.
What is the SMILES notation for 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine?
The canonical SMILES for 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine is CNC(C)COc1cnn(-c2cccc(Br)c2)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine?
The InChIKey is HQYAGLLPJUYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-10(15-2)9-18-13-7-16-17(8-13)12-5-3-4-11(14)6-12/h3-8,10,15H,9H2,1-2H3.
What are the key properties of 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine?
1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine has a molecular weight of 310.19 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)pyrazol-4-yl]oxy-N-methylpropan-2-amine is sourced from PubChem (CID 117230376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).