(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine

C12H13Br2N3O — CID 105054199

IUPAC(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
SMILESCOc1ccc(C(N)c2c(Br)cnn2C)cc1Br
InChIInChI=1S/C12H13Br2N3O/c1-17-12(9(14)6-16-17)11(15)7-3-4-10(18-2)8(13)5-7/h3-6,11H,15H2,1-2H3
InChIKeyTUVJKIFLLVPRSD-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.00
Rot. Bonds3

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

(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine (PubChem CID 105054199) has the molecular formula C12H13Br2N3O and a molecular weight of 375.06 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
PubChem CID105054199
Molecular FormulaC12H13Br2N3O
Molecular Weight375.06 g/mol
Exact Mass372.94
IUPAC Name(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
SMILESCOc1ccc(C(N)c2c(Br)cnn2C)cc1Br
InChIInChI=1S/C12H13Br2N3O/c1-17-12(9(14)6-16-17)11(15)7-3-4-10(18-2)8(13)5-7/h3-6,11H,15H2,1-2H3
InChIKeyTUVJKIFLLVPRSD-UHFFFAOYSA-N
XLogP3.00
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114659728
N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105053991
(4-methoxy-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114659334
(4-bromo-1-methylpyrazol-5-yl)-(3-methoxy-4-pyridinyl)methanamine
CID 105066155
1-(3-bromo-4-methoxyphenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105046686
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methoxy-3-methylphenyl)methanamine
CID 114659333
(4-methoxy-1-methylpyrazol-5-yl)-(4-propan-2-ylphenyl)methanamine
CID 114646467
(4-bromo-1-methylpyrazol-5-yl)-(6-methoxypyridazin-3-yl)methanamine
CID 103374008
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042056
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
(3-bromo-4-methoxyphenyl)-(3,4-diethylphenyl)methanamine
CID 115482034

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine (CID 105054199) is (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine is COc1ccc(C(N)c2c(Br)cnn2C)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine?
The InChIKey is TUVJKIFLLVPRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O/c1-17-12(9(14)6-16-17)11(15)7-3-4-10(18-2)8(13)5-7/h3-6,11H,15H2,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine?
(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine has a molecular weight of 375.06 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine is sourced from PubChem (CID 105054199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).