9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one

C17H14BrN5O — CID 25094963

IUPAC9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCn1nccc1CNc1nc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C17H14BrN5O/c1-23-11(4-7-21-23)9-20-16-12-3-2-10(18)8-13(12)15-14(22-16)5-6-19-17(15)24/h2-8H,9H2,1H3,(H,19,24)(H,20,22)
InChIKeyDTAKYPQYZLDQDM-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.18
Rot. Bonds3

About 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 25094963) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID25094963
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCn1nccc1CNc1nc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C17H14BrN5O/c1-23-11(4-7-21-23)9-20-16-12-3-2-10(18)8-13(12)15-14(22-16)5-6-19-17(15)24/h2-8H,9H2,1H3,(H,19,24)(H,20,22)
InChIKeyDTAKYPQYZLDQDM-UHFFFAOYSA-N
XLogP3.18
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 25094963) is 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one is Cn1nccc1CNc1nc2cc[nH]c(=O)c2c2cc(Br)ccc12.
What is the InChIKey of 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is DTAKYPQYZLDQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O/c1-23-11(4-7-21-23)9-20-16-12-3-2-10(18)8-13(12)15-14(22-16)5-6-19-17(15)24/h2-8H,9H2,1H3,(H,19,24)(H,20,22).
What are the key properties of 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 384.24 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 25094963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).