(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine

C13H14Br2ClN3O — CID 107946811

IUPAC(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
SMILESCOCCn1ncc(Br)c1C(N)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H14Br2ClN3O/c1-20-3-2-19-13(11(15)7-18-19)12(17)8-4-9(14)6-10(16)5-8/h4-7,12H,2-3,17H2,1H3
InChIKeyFERQRNDPOLTIFV-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.76
Rot. Bonds5

About (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine

(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine (PubChem CID 107946811) has the molecular formula C13H14Br2ClN3O and a molecular weight of 423.54 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
PubChem CID107946811
Molecular FormulaC13H14Br2ClN3O
Molecular Weight423.54 g/mol
Exact Mass420.92
IUPAC Name(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
SMILESCOCCn1ncc(Br)c1C(N)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H14Br2ClN3O/c1-20-3-2-19-13(11(15)7-18-19)12(17)8-4-9(14)6-10(16)5-8/h4-7,12H,2-3,17H2,1H3
InChIKeyFERQRNDPOLTIFV-UHFFFAOYSA-N
XLogP3.76
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977548
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977808
(3-bromo-5-methylphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054566
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-fluorophenyl)methanamine
CID 107995349
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-5-methylphenyl)methanamine
CID 105054719
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine
CID 105042971
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042891
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-5-methylphenyl)methyl]hydrazine
CID 105337269
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methoxy-3-methylphenyl)methanamine
CID 114659333
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine
CID 105043004
(4-bromo-1-ethylpyrazol-5-yl)-(3,5-dibromophenyl)methanamine
CID 107977457
(4-bromo-1-propylpyrazol-5-yl)-(3,5-dimethoxyphenyl)methanamine
CID 105041471

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The IUPAC name of (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine (CID 107946811) is (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The canonical SMILES for (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine is COCCn1ncc(Br)c1C(N)c1cc(Cl)cc(Br)c1.
What is the InChIKey of (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The InChIKey is FERQRNDPOLTIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2ClN3O/c1-20-3-2-19-13(11(15)7-18-19)12(17)8-4-9(14)6-10(16)5-8/h4-7,12H,2-3,17H2,1H3.
What are the key properties of (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine has a molecular weight of 423.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 107946811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).