4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one

C13H16ClN3OS — CID 115580005

IUPAC4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one
SMILESCc1cc(C(C)Nc2cnn(C)c(=O)c2Cl)c(C)s1
InChIInChI=1S/C13H16ClN3OS/c1-7-5-10(9(3)19-7)8(2)16-11-6-15-17(4)13(18)12(11)14/h5-6,8,16H,1-4H3
InChIKeyIPJTUDHDVYTLFA-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.29
Rot. Bonds3

About 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one

4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one (PubChem CID 115580005) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one
PubChem CID115580005
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one
SMILESCc1cc(C(C)Nc2cnn(C)c(=O)c2Cl)c(C)s1
InChIInChI=1S/C13H16ClN3OS/c1-7-5-10(9(3)19-7)8(2)16-11-6-15-17(4)13(18)12(11)14/h5-6,8,16H,1-4H3
InChIKeyIPJTUDHDVYTLFA-UHFFFAOYSA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one (CID 115580005) is 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one is Cc1cc(C(C)Nc2cnn(C)c(=O)c2Cl)c(C)s1.
What is the InChIKey of 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one?
The InChIKey is IPJTUDHDVYTLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-7-5-10(9(3)19-7)8(2)16-11-6-15-17(4)13(18)12(11)14/h5-6,8,16H,1-4H3.
What are the key properties of 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one?
4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one has a molecular weight of 297.81 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 115580005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).