8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one

C23H16N6O2 — CID 165123257

IUPAC8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CO)c4n3)cnn2C)ccc2ccccc12
InChIInChI=1S/C23H16N6O2/c1-24-20-14-6-4-3-5-13(14)7-8-15(20)22-17(11-25-29(22)2)18-10-9-16-21(26-18)19(12-30)27-28-23(16)31/h3-11,30H,12H2,2H3,(H,28,31)
InChIKeyQPUJWNKGWAVMPO-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.58
Rot. Bonds3

About 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one

8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 165123257) has the molecular formula C23H16N6O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one
PubChem CID165123257
Molecular FormulaC23H16N6O2
Molecular Weight408.42 g/mol
Exact Mass408.13
IUPAC Name8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CO)c4n3)cnn2C)ccc2ccccc12
InChIInChI=1S/C23H16N6O2/c1-24-20-14-6-4-3-5-13(14)7-8-15(20)22-17(11-25-29(22)2)18-10-9-16-21(26-18)19(12-30)27-28-23(16)31/h3-11,30H,12H2,2H3,(H,28,31)
InChIKeyQPUJWNKGWAVMPO-UHFFFAOYSA-N
XLogP3.58
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one (CID 165123257) is 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one is [C-]#[N+]c1c(-c2c(-c3ccc4c(=O)[nH]nc(CO)c4n3)cnn2C)ccc2ccccc12.
What is the InChIKey of 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is QPUJWNKGWAVMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O2/c1-24-20-14-6-4-3-5-13(14)7-8-15(20)22-17(11-25-29(22)2)18-10-9-16-21(26-18)19(12-30)27-28-23(16)31/h3-11,30H,12H2,2H3,(H,28,31).
What are the key properties of 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one?
8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 408.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 165123257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).