2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one

C28H25N3O3 — CID 90016842

IUPAC2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one
SMILESCn1nc(-c2ccccc2Oc2ccccc2)c(-c2ccc(C(=O)N3CCCC3)cc2)cc1=O
InChIInChI=1S/C28H25N3O3/c1-30-26(32)19-24(20-13-15-21(16-14-20)28(33)31-17-7-8-18-31)27(29-30)23-11-5-6-12-25(23)34-22-9-3-2-4-10-22/h2-6,9-16,19H,7-8,17-18H2,1H3
InChIKeyKQNNTOSYPUQHKX-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.14
Rot. Bonds5

About 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one

2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one (PubChem CID 90016842) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one
PubChem CID90016842
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one
SMILESCn1nc(-c2ccccc2Oc2ccccc2)c(-c2ccc(C(=O)N3CCCC3)cc2)cc1=O
InChIInChI=1S/C28H25N3O3/c1-30-26(32)19-24(20-13-15-21(16-14-20)28(33)31-17-7-8-18-31)27(29-30)23-11-5-6-12-25(23)34-22-9-3-2-4-10-22/h2-6,9-16,19H,7-8,17-18H2,1H3
InChIKeyKQNNTOSYPUQHKX-UHFFFAOYSA-N
XLogP5.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one?
The IUPAC name of 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one (CID 90016842) is 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one is Cn1nc(-c2ccccc2Oc2ccccc2)c(-c2ccc(C(=O)N3CCCC3)cc2)cc1=O.
What is the InChIKey of 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one?
The InChIKey is KQNNTOSYPUQHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-30-26(32)19-24(20-13-15-21(16-14-20)28(33)31-17-7-8-18-31)27(29-30)23-11-5-6-12-25(23)34-22-9-3-2-4-10-22/h2-6,9-16,19H,7-8,17-18H2,1H3.
What are the key properties of 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one?
2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one has a molecular weight of 451.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-phenoxyphenyl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 90016842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).