1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine

C13H16BrN3O — CID 114061875

IUPAC1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
SMILESCCn1cc(Oc2ccc(Br)cc2CNC)cn1
InChIInChI=1S/C13H16BrN3O/c1-3-17-9-12(8-16-17)18-13-5-4-11(14)6-10(13)7-15-2/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyXFOHJWIOVPCLOV-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.18
Rot. Bonds5

About 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine

1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine (PubChem CID 114061875) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
PubChem CID114061875
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
SMILESCCn1cc(Oc2ccc(Br)cc2CNC)cn1
InChIInChI=1S/C13H16BrN3O/c1-3-17-9-12(8-16-17)18-13-5-4-11(14)6-10(13)7-15-2/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyXFOHJWIOVPCLOV-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 116802117
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
CID 114896196
1-[5-chloro-2-(1-propylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114857852
4-(4-bromophenoxy)-1-ethylpyrazole
CID 117229573
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzenecarboximidamide
CID 114893388
N-[[2-(1-ethylpyrazol-4-yl)oxy-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 116802111
3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
CID 116801191
1-[5-chloro-2-(1-ethylpyrazol-4-yl)oxy-4-pyridinyl]-N-methylmethanamine
CID 114929109
1-[2-(1-ethylpyrazol-4-yl)oxyquinolin-4-yl]-N-methylmethanamine
CID 116802845
1-[5-bromo-2-(3-fluorophenoxy)phenyl]-N-methylmethanamine
CID 114061865
N-[[5-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 62126870
1-[4-chloro-2-(1-propylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114857848

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine (CID 114061875) is 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine is CCn1cc(Oc2ccc(Br)cc2CNC)cn1.
What is the InChIKey of 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine?
The InChIKey is XFOHJWIOVPCLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-17-9-12(8-16-17)18-13-5-4-11(14)6-10(13)7-15-2/h4-6,8-9,15H,3,7H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine?
1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine has a molecular weight of 310.20 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 114061875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).