6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine

C15H14ClF2N5 — CID 22609938

IUPAC6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine
SMILESFc1ccc(/C=N/Nc2cc(N3CCCC3)c(Cl)nn2)c(F)c1
InChIInChI=1S/C15H14ClF2N5/c16-15-13(23-5-1-2-6-23)8-14(21-22-15)20-19-9-10-3-4-11(17)7-12(10)18/h3-4,7-9H,1-2,5-6H2,(H,20,21)/b19-9+
InChIKeyARERLASWYNYPEN-DJKKODMXSA-N
MW337.76 g/mol
LogP3.45
Rot. Bonds4

About 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine

6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine (PubChem CID 22609938) has the molecular formula C15H14ClF2N5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine
PubChem CID22609938
Molecular FormulaC15H14ClF2N5
Molecular Weight337.76 g/mol
Exact Mass337.09
IUPAC Name6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine
SMILESFc1ccc(/C=N/Nc2cc(N3CCCC3)c(Cl)nn2)c(F)c1
InChIInChI=1S/C15H14ClF2N5/c16-15-13(23-5-1-2-6-23)8-14(21-22-15)20-19-9-10-3-4-11(17)7-12(10)18/h3-4,7-9H,1-2,5-6H2,(H,20,21)/b19-9+
InChIKeyARERLASWYNYPEN-DJKKODMXSA-N
XLogP3.45
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine?
The IUPAC name of 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine (CID 22609938) is 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine.
What is the SMILES notation for 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine?
The canonical SMILES for 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine is Fc1ccc(/C=N/Nc2cc(N3CCCC3)c(Cl)nn2)c(F)c1.
What is the InChIKey of 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine?
The InChIKey is ARERLASWYNYPEN-DJKKODMXSA-N. The full InChI is InChI=1S/C15H14ClF2N5/c16-15-13(23-5-1-2-6-23)8-14(21-22-15)20-19-9-10-3-4-11(17)7-12(10)18/h3-4,7-9H,1-2,5-6H2,(H,20,21)/b19-9+.
What are the key properties of 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine?
6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine has a molecular weight of 337.76 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(E)-(2,4-difluorophenyl)methylideneamino]-5-pyrrolidin-1-ylpyridazin-3-amine is sourced from PubChem (CID 22609938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).