(E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine

C27H24Br2N8O — CID 68760111

IUPAC(E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine
SMILESCn1ccc(-c2cc(-c3cncc(Br)c3)cc(CN)n2)n1.Cn1ccc(/C=C/C(=O)c2cncc(Br)c2)n1
InChIInChI=1S/C15H14BrN5.C12H10BrN3O/c1-21-3-2-14(20-21)15-6-10(5-13(7-17)19-15)11-4-12(16)9-18-8-11;1-16-5-4-11(15-16)2-3-12(17)9-6-10(13)8-14-7-9/h2-6,8-9H,7,17H2,1H3;2-8H,1H3/b;3-2+
InChIKeyIHZAVXPALJBQRV-ZPYUXNTASA-N
MW636.35 g/mol
LogP5.24
Rot. Bonds6

About (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine

(E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine (PubChem CID 68760111) has the molecular formula C27H24Br2N8O and a molecular weight of 636.35 g/mol. Its IUPAC name is (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Name(E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine
PubChem CID68760111
Molecular FormulaC27H24Br2N8O
Molecular Weight636.35 g/mol
Exact Mass634.04
IUPAC Name(E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine
SMILESCn1ccc(-c2cc(-c3cncc(Br)c3)cc(CN)n2)n1.Cn1ccc(/C=C/C(=O)c2cncc(Br)c2)n1
InChIInChI=1S/C15H14BrN5.C12H10BrN3O/c1-21-3-2-14(20-21)15-6-10(5-13(7-17)19-15)11-4-12(16)9-18-8-11;1-16-5-4-11(15-16)2-3-12(17)9-6-10(13)8-14-7-9/h2-6,8-9H,7,17H2,1H3;2-8H,1H3/b;3-2+
InChIKeyIHZAVXPALJBQRV-ZPYUXNTASA-N
XLogP5.24
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine?
The IUPAC name of (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine (CID 68760111) is (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine.
What is the SMILES notation for (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine?
The canonical SMILES for (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine is Cn1ccc(-c2cc(-c3cncc(Br)c3)cc(CN)n2)n1.Cn1ccc(/C=C/C(=O)c2cncc(Br)c2)n1.
What is the InChIKey of (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine?
The InChIKey is IHZAVXPALJBQRV-ZPYUXNTASA-N. The full InChI is InChI=1S/C15H14BrN5.C12H10BrN3O/c1-21-3-2-14(20-21)15-6-10(5-13(7-17)19-15)11-4-12(16)9-18-8-11;1-16-5-4-11(15-16)2-3-12(17)9-6-10(13)8-14-7-9/h2-6,8-9H,7,17H2,1H3;2-8H,1H3/b;3-2+.
What are the key properties of (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine?
(E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine has a molecular weight of 636.35 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-3-pyridinyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one;[4-(5-bromo-3-pyridinyl)-6-(1-methylpyrazol-3-yl)-2-pyridinyl]methanamine is sourced from PubChem (CID 68760111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).