5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one

C14H16ClN3OS — CID 114432959

IUPAC5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one
SMILESO=c1c(NCc2cccs2)c(Cl)cnn1CC1CCC1
InChIInChI=1S/C14H16ClN3OS/c15-12-8-17-18(9-10-3-1-4-10)14(19)13(12)16-7-11-5-2-6-20-11/h2,5-6,8,10,16H,1,3-4,7,9H2
InChIKeyYHWPAJCDUXLIIT-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.37
Rot. Bonds5

About 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one

5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one (PubChem CID 114432959) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one
PubChem CID114432959
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one
SMILESO=c1c(NCc2cccs2)c(Cl)cnn1CC1CCC1
InChIInChI=1S/C14H16ClN3OS/c15-12-8-17-18(9-10-3-1-4-10)14(19)13(12)16-7-11-5-2-6-20-11/h2,5-6,8,10,16H,1,3-4,7,9H2
InChIKeyYHWPAJCDUXLIIT-UHFFFAOYSA-N
XLogP3.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one?
The IUPAC name of 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one (CID 114432959) is 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one is O=c1c(NCc2cccs2)c(Cl)cnn1CC1CCC1.
What is the InChIKey of 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one?
The InChIKey is YHWPAJCDUXLIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c15-12-8-17-18(9-10-3-1-4-10)14(19)13(12)16-7-11-5-2-6-20-11/h2,5-6,8,10,16H,1,3-4,7,9H2.
What are the key properties of 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one?
5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one has a molecular weight of 309.82 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclobutylmethyl)-4-(thiophen-2-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 114432959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).