1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine

C17H11Cl2N3O — CID 18381603

IUPAC1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine
SMILESC#Cc1nnc(Cc2c(Cl)cncc2Cl)c2ccc(OC)cc12
InChIInChI=1S/C17H11Cl2N3O/c1-3-16-12-6-10(23-2)4-5-11(12)17(22-21-16)7-13-14(18)8-20-9-15(13)19/h1,4-6,8-9H,7H2,2H3
InChIKeyNGYRPPIHPQIGEZ-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.91
Rot. Bonds3

About 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine

1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine (PubChem CID 18381603) has the molecular formula C17H11Cl2N3O and a molecular weight of 344.20 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine
PubChem CID18381603
Molecular FormulaC17H11Cl2N3O
Molecular Weight344.20 g/mol
Exact Mass343.03
IUPAC Name1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine
SMILESC#Cc1nnc(Cc2c(Cl)cncc2Cl)c2ccc(OC)cc12
InChIInChI=1S/C17H11Cl2N3O/c1-3-16-12-6-10(23-2)4-5-11(12)17(22-21-16)7-13-14(18)8-20-9-15(13)19/h1,4-6,8-9H,7H2,2H3
InChIKeyNGYRPPIHPQIGEZ-UHFFFAOYSA-N
XLogP3.91
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine?
The IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine (CID 18381603) is 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine.
What is the SMILES notation for 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine?
The canonical SMILES for 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine is C#Cc1nnc(Cc2c(Cl)cncc2Cl)c2ccc(OC)cc12.
What is the InChIKey of 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine?
The InChIKey is NGYRPPIHPQIGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O/c1-3-16-12-6-10(23-2)4-5-11(12)17(22-21-16)7-13-14(18)8-20-9-15(13)19/h1,4-6,8-9H,7H2,2H3.
What are the key properties of 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine?
1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine has a molecular weight of 344.20 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-ethynyl-6-methoxyphthalazine is sourced from PubChem (CID 18381603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).