2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine

C17H16Br2N6 — CID 159448935

IUPAC2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine
SMILESCn1cc(Br)c(-c2ccncc2)n1.[H]/N=C/C(Br)=C(N)c1ccncc1
InChIInChI=1S/C9H8BrN3.C8H8BrN3/c1-13-6-8(10)9(12-13)7-2-4-11-5-3-7;9-7(5-10)8(11)6-1-3-12-4-2-6/h2-6H,1H3;1-5,10H,11H2/b;8-7?,10-5+
InChIKeyIFAQNQKNBIMJEZ-RDTYGHIQSA-N
MW464.17 g/mol
LogP4.00
Rot. Bonds3

About 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine

2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine (PubChem CID 159448935) has the molecular formula C17H16Br2N6 and a molecular weight of 464.17 g/mol. Its IUPAC name is 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine.

Molecular Properties

Compound Name2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine
PubChem CID159448935
Molecular FormulaC17H16Br2N6
Molecular Weight464.17 g/mol
Exact Mass461.98
IUPAC Name2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine
SMILESCn1cc(Br)c(-c2ccncc2)n1.[H]/N=C/C(Br)=C(N)c1ccncc1
InChIInChI=1S/C9H8BrN3.C8H8BrN3/c1-13-6-8(10)9(12-13)7-2-4-11-5-3-7;9-7(5-10)8(11)6-1-3-12-4-2-6/h2-6H,1H3;1-5,10H,11H2/b;8-7?,10-5+
InChIKeyIFAQNQKNBIMJEZ-RDTYGHIQSA-N
XLogP4.00
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.17
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine?
The IUPAC name of 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine (CID 159448935) is 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine.
What is the SMILES notation for 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine?
The canonical SMILES for 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine is Cn1cc(Br)c(-c2ccncc2)n1.[H]/N=C/C(Br)=C(N)c1ccncc1.
What is the InChIKey of 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine?
The InChIKey is IFAQNQKNBIMJEZ-RDTYGHIQSA-N. The full InChI is InChI=1S/C9H8BrN3.C8H8BrN3/c1-13-6-8(10)9(12-13)7-2-4-11-5-3-7;9-7(5-10)8(11)6-1-3-12-4-2-6/h2-6H,1H3;1-5,10H,11H2/b;8-7?,10-5+.
What are the key properties of 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine?
2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine has a molecular weight of 464.17 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine is sourced from PubChem (CID 159448935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).