4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one

C15H20ClN3OS — CID 114438732

IUPAC4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1ccc(CC(C)Nc2cnn(C(C)C)c(=O)c2Cl)s1
InChIInChI=1S/C15H20ClN3OS/c1-9(2)19-15(20)14(16)13(8-17-19)18-10(3)7-12-6-5-11(4)21-12/h5-6,8-10,18H,7H2,1-4H3
InChIKeyHZCCLJMBUPEDID-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.89
Rot. Bonds5

About 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114438732) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114438732
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1ccc(CC(C)Nc2cnn(C(C)C)c(=O)c2Cl)s1
InChIInChI=1S/C15H20ClN3OS/c1-9(2)19-15(20)14(16)13(8-17-19)18-10(3)7-12-6-5-11(4)21-12/h5-6,8-10,18H,7H2,1-4H3
InChIKeyHZCCLJMBUPEDID-UHFFFAOYSA-N
XLogP3.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.89
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-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one (CID 114438732) is 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one is Cc1ccc(CC(C)Nc2cnn(C(C)C)c(=O)c2Cl)s1.
What is the InChIKey of 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is HZCCLJMBUPEDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-9(2)19-15(20)14(16)13(8-17-19)18-10(3)7-12-6-5-11(4)21-12/h5-6,8-10,18H,7H2,1-4H3.
What are the key properties of 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 325.87 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114438732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).