4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one

C14H15Cl2N3O2 — CID 8861978

IUPAC4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one
SMILESCCn1c(C)cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C
InChIInChI=1S/C14H15Cl2N3O2/c1-4-18-8(2)5-10(9(18)3)12(20)7-19-14(21)13(16)11(15)6-17-19/h5-6H,4,7H2,1-3H3
InChIKeyQFYMIZCPAXBTCL-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.87
Rot. Bonds4

About 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one

4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one (PubChem CID 8861978) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one
PubChem CID8861978
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one
SMILESCCn1c(C)cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C
InChIInChI=1S/C14H15Cl2N3O2/c1-4-18-8(2)5-10(9(18)3)12(20)7-19-14(21)13(16)11(15)6-17-19/h5-6H,4,7H2,1-3H3
InChIKeyQFYMIZCPAXBTCL-UHFFFAOYSA-N
XLogP2.87
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one (CID 8861978) is 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one is CCn1c(C)cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C.
What is the InChIKey of 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one?
The InChIKey is QFYMIZCPAXBTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c1-4-18-8(2)5-10(9(18)3)12(20)7-19-14(21)13(16)11(15)6-17-19/h5-6H,4,7H2,1-3H3.
What are the key properties of 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one?
4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 328.20 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 8861978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).