3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one

C18H15Cl2N3O2 — CID 67722064

IUPAC3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
SMILESCc1c(Cl)c(Cc2ccc(=O)[nH]n2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N3O2/c1-10-16(20)14(9-13-7-8-15(24)22-21-13)23(2)17(10)18(25)11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3,(H,22,24)
InChIKeyPSMDEXPZFOLFNO-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.55
Rot. Bonds4

About 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one

3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one (PubChem CID 67722064) has the molecular formula C18H15Cl2N3O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
PubChem CID67722064
Molecular FormulaC18H15Cl2N3O2
Molecular Weight376.24 g/mol
Exact Mass375.05
IUPAC Name3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
SMILESCc1c(Cl)c(Cc2ccc(=O)[nH]n2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N3O2/c1-10-16(20)14(9-13-7-8-15(24)22-21-13)23(2)17(10)18(25)11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3,(H,22,24)
InChIKeyPSMDEXPZFOLFNO-UHFFFAOYSA-N
XLogP3.55
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one (CID 67722064) is 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one is Cc1c(Cl)c(Cc2ccc(=O)[nH]n2)n(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The InChIKey is PSMDEXPZFOLFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2/c1-10-16(20)14(9-13-7-8-15(24)22-21-13)23(2)17(10)18(25)11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3,(H,22,24).
What are the key properties of 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one?
3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one has a molecular weight of 376.24 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 67722064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).