N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine

C21H19FN4 — CID 140812284

IUPACN-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine
SMILES[C-]#[N+]c1cccc(-c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C21H19FN4/c1-21(2,16-7-9-17(22)10-8-16)14-24-20-12-11-19(25-26-20)15-5-4-6-18(13-15)23-3/h4-13H,14H2,1-2H3,(H,24,26)
InChIKeyMKCIQYOLUUWTFR-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.22
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine

N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine (PubChem CID 140812284) has the molecular formula C21H19FN4 and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine
PubChem CID140812284
Molecular FormulaC21H19FN4
Molecular Weight346.41 g/mol
Exact Mass346.16
IUPAC NameN-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine
SMILES[C-]#[N+]c1cccc(-c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C21H19FN4/c1-21(2,16-7-9-17(22)10-8-16)14-24-20-12-11-19(25-26-20)15-5-4-6-18(13-15)23-3/h4-13H,14H2,1-2H3,(H,24,26)
InChIKeyMKCIQYOLUUWTFR-UHFFFAOYSA-N
XLogP5.22
TPSA42.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine?
The IUPAC name of N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine (CID 140812284) is N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine is [C-]#[N+]c1cccc(-c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)c1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine?
The InChIKey is MKCIQYOLUUWTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4/c1-21(2,16-7-9-17(22)10-8-16)14-24-20-12-11-19(25-26-20)15-5-4-6-18(13-15)23-3/h4-13H,14H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine?
N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine has a molecular weight of 346.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine is sourced from PubChem (CID 140812284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).