5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one

C16H18ClN3O — CID 114431879

IUPAC5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one
SMILESCC(Nc1c(Cl)cnn(CC2CC2)c1=O)c1ccccc1
InChIInChI=1S/C16H18ClN3O/c1-11(13-5-3-2-4-6-13)19-15-14(17)9-18-20(16(15)21)10-12-7-8-12/h2-6,9,11-12,19H,7-8,10H2,1H3
InChIKeySAVSFSSEAPUQFK-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.48
Rot. Bonds5

About 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one

5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one (PubChem CID 114431879) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one
PubChem CID114431879
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one
SMILESCC(Nc1c(Cl)cnn(CC2CC2)c1=O)c1ccccc1
InChIInChI=1S/C16H18ClN3O/c1-11(13-5-3-2-4-6-13)19-15-14(17)9-18-20(16(15)21)10-12-7-8-12/h2-6,9,11-12,19H,7-8,10H2,1H3
InChIKeySAVSFSSEAPUQFK-UHFFFAOYSA-N
XLogP3.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one?
The IUPAC name of 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one (CID 114431879) is 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one is CC(Nc1c(Cl)cnn(CC2CC2)c1=O)c1ccccc1.
What is the InChIKey of 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one?
The InChIKey is SAVSFSSEAPUQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(13-5-3-2-4-6-13)19-15-14(17)9-18-20(16(15)21)10-12-7-8-12/h2-6,9,11-12,19H,7-8,10H2,1H3.
What are the key properties of 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one?
5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one has a molecular weight of 303.79 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclopropylmethyl)-4-(1-phenylethylamino)pyridazin-3-one is sourced from PubChem (CID 114431879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).