(3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine

C13H16BrN3O — CID 105047093

IUPAC(3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
SMILESCOc1cnn(C)c1C(N)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-8-4-9(6-10(14)5-8)12(15)13-11(18-3)7-16-17(13)2/h4-7,12H,15H2,1-3H3
InChIKeyALQPDZLGTHNNAV-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.55
Rot. Bonds3

About (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine

(3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine (PubChem CID 105047093) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
PubChem CID105047093
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name(3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
SMILESCOc1cnn(C)c1C(N)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-8-4-9(6-10(14)5-8)12(15)13-11(18-3)7-16-17(13)2/h4-7,12H,15H2,1-3H3
InChIKeyALQPDZLGTHNNAV-UHFFFAOYSA-N
XLogP2.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxy-1-methylpyrazol-5-yl)-(5-methyl-3-pyridinyl)methanamine
CID 105186353
(4-methoxy-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114659334
(3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114659728
(3,5-dimethylphenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanamine
CID 105048688
(4-methoxy-1-methylpyrazol-5-yl)-(4-propan-2-ylphenyl)methanamine
CID 114646467
(3-bromo-5-methylphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054566
(3-fluoro-5-methylphenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanamine
CID 114659181
(3-bromo-5-methylphenyl)-(4-methoxy-2,5-dimethylphenyl)methanamine
CID 105032843
(4-bromo-2,5-dimethoxyphenyl)-(3-bromo-5-methylphenyl)methanamine
CID 105056613
(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 105054199
(2,5-dimethylfuran-3-yl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 105047134
(1-ethyl-4-methoxypyrazol-5-yl)-(3-fluoro-5-methylphenyl)methanamine
CID 114659168

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine?
The IUPAC name of (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine (CID 105047093) is (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine?
The canonical SMILES for (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine is COc1cnn(C)c1C(N)c1cc(C)cc(Br)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine?
The InChIKey is ALQPDZLGTHNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-8-4-9(6-10(14)5-8)12(15)13-11(18-3)7-16-17(13)2/h4-7,12H,15H2,1-3H3.
What are the key properties of (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine?
(3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine has a molecular weight of 310.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine is sourced from PubChem (CID 105047093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).