3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide

C17H20ClN5O — CID 71807476

IUPAC3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide
SMILESO=C(NCCNc1cc(N2CCCC2)cnn1)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClN5O/c18-14-5-3-4-13(10-14)17(24)20-7-6-19-16-11-15(12-21-22-16)23-8-1-2-9-23/h3-5,10-12H,1-2,6-9H2,(H,19,22)(H,20,24)
InChIKeyGIVOFIQEYWWWKI-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.57
Rot. Bonds6

About 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide

3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide (PubChem CID 71807476) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide
PubChem CID71807476
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide
SMILESO=C(NCCNc1cc(N2CCCC2)cnn1)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClN5O/c18-14-5-3-4-13(10-14)17(24)20-7-6-19-16-11-15(12-21-22-16)23-8-1-2-9-23/h3-5,10-12H,1-2,6-9H2,(H,19,22)(H,20,24)
InChIKeyGIVOFIQEYWWWKI-UHFFFAOYSA-N
XLogP2.57
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide (CID 71807476) is 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide is O=C(NCCNc1cc(N2CCCC2)cnn1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The InChIKey is GIVOFIQEYWWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-14-5-3-4-13(10-14)17(24)20-7-6-19-16-11-15(12-21-22-16)23-8-1-2-9-23/h3-5,10-12H,1-2,6-9H2,(H,19,22)(H,20,24).
What are the key properties of 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide has a molecular weight of 345.83 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide is sourced from PubChem (CID 71807476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).