4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one

C12H13ClN4O — CID 80747062

IUPAC4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one
SMILESNC(CNc1cn[nH]c(=O)c1Cl)c1ccccc1
InChIInChI=1S/C12H13ClN4O/c13-11-10(7-16-17-12(11)18)15-6-9(14)8-4-2-1-3-5-8/h1-5,7,9H,6,14H2,(H2,15,17,18)
InChIKeyOZTZGVMMLBRHBQ-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.54
Rot. Bonds4

About 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one

4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one (PubChem CID 80747062) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one
PubChem CID80747062
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one
SMILESNC(CNc1cn[nH]c(=O)c1Cl)c1ccccc1
InChIInChI=1S/C12H13ClN4O/c13-11-10(7-16-17-12(11)18)15-6-9(14)8-4-2-1-3-5-8/h1-5,7,9H,6,14H2,(H2,15,17,18)
InChIKeyOZTZGVMMLBRHBQ-UHFFFAOYSA-N
XLogP1.54
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one (CID 80747062) is 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one is NC(CNc1cn[nH]c(=O)c1Cl)c1ccccc1.
What is the InChIKey of 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is OZTZGVMMLBRHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-11-10(7-16-17-12(11)18)15-6-9(14)8-4-2-1-3-5-8/h1-5,7,9H,6,14H2,(H2,15,17,18).
What are the key properties of 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one?
4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 264.72 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-phenylethyl)amino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 80747062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).