3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one

C18H16ClN3O3 — CID 67722117

IUPAC3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
SMILESCOc1ccc(C(=O)c2cc(Cl)c(Cc3ccc(=O)[nH]n3)n2C)cc1
InChIInChI=1S/C18H16ClN3O3/c1-22-15(9-12-5-8-17(23)21-20-12)14(19)10-16(22)18(24)11-3-6-13(25-2)7-4-11/h3-8,10H,9H2,1-2H3,(H,21,23)
InChIKeyOBECEARWMOUHDM-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.59
Rot. Bonds5

About 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one

3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one (PubChem CID 67722117) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
PubChem CID67722117
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
SMILESCOc1ccc(C(=O)c2cc(Cl)c(Cc3ccc(=O)[nH]n3)n2C)cc1
InChIInChI=1S/C18H16ClN3O3/c1-22-15(9-12-5-8-17(23)21-20-12)14(19)10-16(22)18(24)11-3-6-13(25-2)7-4-11/h3-8,10H,9H2,1-2H3,(H,21,23)
InChIKeyOBECEARWMOUHDM-UHFFFAOYSA-N
XLogP2.59
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluoro-1,5-dimethylpyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 67575174
(3,4-dichlorophenyl)-(4-methoxyphenyl)methanone
CID 2758123
2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 21411833
[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone
CID 19914076
5-chloro-3-[(4-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 117106835
3-[[1-methyl-5-(4-methylbenzenecarbothioyl)pyrrol-2-yl]methyl]-1H-pyridazin-6-one
CID 54296979
2-(4-methoxybenzoyl)-1-methylquinolin-4-one
CID 15733027
3-[[3-[2-(4-chloro-3-methylphenyl)-2-oxoethoxy]phenyl]methyl]-1H-pyridazin-6-one
CID 10926721
2-[3-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411978
(3-chloro-1-methylpyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 140971216
(3-amino-5-chloro-2,4-dihydroxyphenyl)-(4-methoxyphenyl)methanone
CID 88743414
3-[(5-hydroxy-2-methoxyphenyl)methyl]-1H-pyridazin-6-one;hydrochloride
CID 14333139

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one (CID 67722117) is 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one is COc1ccc(C(=O)c2cc(Cl)c(Cc3ccc(=O)[nH]n3)n2C)cc1.
What is the InChIKey of 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one?
The InChIKey is OBECEARWMOUHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-22-15(9-12-5-8-17(23)21-20-12)14(19)10-16(22)18(24)11-3-6-13(25-2)7-4-11/h3-8,10H,9H2,1-2H3,(H,21,23).
What are the key properties of 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one?
3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one has a molecular weight of 357.80 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 67722117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).