3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one

C17H21ClN4O — CID 167916098

IUPAC3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cl)cc1NCC(c1ccccc1)C1CCNCC1
InChIInChI=1S/C17H21ClN4O/c18-16-10-15(17(23)22-21-16)20-11-14(12-4-2-1-3-5-12)13-6-8-19-9-7-13/h1-5,10,13-14,19H,6-9,11H2,(H,20,21)(H,22,23)
InChIKeyOSBPXMBEYPZKBO-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.62
Rot. Bonds5

About 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one

3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one (PubChem CID 167916098) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one
PubChem CID167916098
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cl)cc1NCC(c1ccccc1)C1CCNCC1
InChIInChI=1S/C17H21ClN4O/c18-16-10-15(17(23)22-21-16)20-11-14(12-4-2-1-3-5-12)13-6-8-19-9-7-13/h1-5,10,13-14,19H,6-9,11H2,(H,20,21)(H,22,23)
InChIKeyOSBPXMBEYPZKBO-UHFFFAOYSA-N
XLogP2.62
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one?
The IUPAC name of 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one (CID 167916098) is 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one.
What is the SMILES notation for 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one?
The canonical SMILES for 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one is O=c1[nH]nc(Cl)cc1NCC(c1ccccc1)C1CCNCC1.
What is the InChIKey of 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one?
The InChIKey is OSBPXMBEYPZKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c18-16-10-15(17(23)22-21-16)20-11-14(12-4-2-1-3-5-12)13-6-8-19-9-7-13/h1-5,10,13-14,19H,6-9,11H2,(H,20,21)(H,22,23).
What are the key properties of 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one?
3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one has a molecular weight of 332.84 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2-phenyl-2-piperidin-4-ylethyl)amino]-1H-pyridazin-6-one is sourced from PubChem (CID 167916098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).