9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine

C17H13BrClN5 — CID 59375673

IUPAC9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine
SMILESCn1ccc(CNc2nc3ccnc(Cl)c3c3cc(Br)ccc23)n1
InChIInChI=1S/C17H13BrClN5/c1-24-7-5-11(23-24)9-21-17-12-3-2-10(18)8-13(12)15-14(22-17)4-6-20-16(15)19/h2-8H,9H2,1H3,(H,21,22)
InChIKeyJGEJPSQJOMZIAG-UHFFFAOYSA-N
MW402.68 g/mol
LogP4.54
Rot. Bonds3

About 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine

9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine (PubChem CID 59375673) has the molecular formula C17H13BrClN5 and a molecular weight of 402.68 g/mol. Its IUPAC name is 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine.

Molecular Properties

Compound Name9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine
PubChem CID59375673
Molecular FormulaC17H13BrClN5
Molecular Weight402.68 g/mol
Exact Mass401.00
IUPAC Name9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine
SMILESCn1ccc(CNc2nc3ccnc(Cl)c3c3cc(Br)ccc23)n1
InChIInChI=1S/C17H13BrClN5/c1-24-7-5-11(23-24)9-21-17-12-3-2-10(18)8-13(12)15-14(22-17)4-6-20-16(15)19/h2-8H,9H2,1H3,(H,21,22)
InChIKeyJGEJPSQJOMZIAG-UHFFFAOYSA-N
XLogP4.54
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine?
The IUPAC name of 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine (CID 59375673) is 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine.
What is the SMILES notation for 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine?
The canonical SMILES for 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine is Cn1ccc(CNc2nc3ccnc(Cl)c3c3cc(Br)ccc23)n1.
What is the InChIKey of 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine?
The InChIKey is JGEJPSQJOMZIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN5/c1-24-7-5-11(23-24)9-21-17-12-3-2-10(18)8-13(12)15-14(22-17)4-6-20-16(15)19/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine?
9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine has a molecular weight of 402.68 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzo[c][1,6]naphthyridin-6-amine is sourced from PubChem (CID 59375673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).