3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one

C21H23N3O2 — CID 19958468

IUPAC3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one
SMILESCC(c1ccc(=O)[nH]n1)c1ccc(C(=O)c2ccc(C(C)(C)C)cc2)[nH]1
InChIInChI=1S/C21H23N3O2/c1-13(17-11-12-19(25)24-23-17)16-9-10-18(22-16)20(26)14-5-7-15(8-6-14)21(2,3)4/h5-13,22H,1-4H3,(H,24,25)
InChIKeyBHOYVKIWZAOFOT-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.78
Rot. Bonds4

About 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one

3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one (PubChem CID 19958468) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one
PubChem CID19958468
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one
SMILESCC(c1ccc(=O)[nH]n1)c1ccc(C(=O)c2ccc(C(C)(C)C)cc2)[nH]1
InChIInChI=1S/C21H23N3O2/c1-13(17-11-12-19(25)24-23-17)16-9-10-18(22-16)20(26)14-5-7-15(8-6-14)21(2,3)4/h5-13,22H,1-4H3,(H,24,25)
InChIKeyBHOYVKIWZAOFOT-UHFFFAOYSA-N
XLogP3.78
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one (CID 19958468) is 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one is CC(c1ccc(=O)[nH]n1)c1ccc(C(=O)c2ccc(C(C)(C)C)cc2)[nH]1.
What is the InChIKey of 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one?
The InChIKey is BHOYVKIWZAOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13(17-11-12-19(25)24-23-17)16-9-10-18(22-16)20(26)14-5-7-15(8-6-14)21(2,3)4/h5-13,22H,1-4H3,(H,24,25).
What are the key properties of 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one?
3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one has a molecular weight of 349.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 19958468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).