2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one

C16H23N3O2 — CID 122278751

IUPAC2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one
SMILESCC(C(=O)N1CCCCCC1)n1nc(C2CC2)ccc1=O
InChIInChI=1S/C16H23N3O2/c1-12(16(21)18-10-4-2-3-5-11-18)19-15(20)9-8-14(17-19)13-6-7-13/h8-9,12-13H,2-7,10-11H2,1H3
InChIKeyKNFNHBIBOVYZLD-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.08
Rot. Bonds3

About 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one

2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one (PubChem CID 122278751) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one
PubChem CID122278751
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one
SMILESCC(C(=O)N1CCCCCC1)n1nc(C2CC2)ccc1=O
InChIInChI=1S/C16H23N3O2/c1-12(16(21)18-10-4-2-3-5-11-18)19-15(20)9-8-14(17-19)13-6-7-13/h8-9,12-13H,2-7,10-11H2,1H3
InChIKeyKNFNHBIBOVYZLD-UHFFFAOYSA-N
XLogP2.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-cyclopropyl-2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]pyridazin-3-one
CID 122278749
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
CID 114696033
6-cyclopropyl-2-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]pyridazin-3-one
CID 171137316
N-(cyclohexylmethyl)-2-(3-cyclopropyl-6-oxopyridazin-1-yl)propanamide
CID 122279060
2-[1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]-6-(4-fluorophenyl)pyridazin-3-one
CID 122279517
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(3-cyclopropyl-6-oxopyridazin-1-yl)propanamide
CID 122279108
N-[(2-chlorophenyl)methyl]-2-(3-cyclopropyl-6-oxopyridazin-1-yl)propanamide
CID 122162435
N-(4-bromophenyl)-2-(3-cyclopropyl-6-oxopyridazin-1-yl)propanamide
CID 122278854
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(2,3-dichlorophenyl)propanamide
CID 122278953
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 122278741
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 122246447
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(4-methyl-3-pyridinyl)propanamide
CID 122279178

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one?
The IUPAC name of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one (CID 122278751) is 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one.
What is the SMILES notation for 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one?
The canonical SMILES for 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one is CC(C(=O)N1CCCCCC1)n1nc(C2CC2)ccc1=O.
What is the InChIKey of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one?
The InChIKey is KNFNHBIBOVYZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(16(21)18-10-4-2-3-5-11-18)19-15(20)9-8-14(17-19)13-6-7-13/h8-9,12-13H,2-7,10-11H2,1H3.
What are the key properties of 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one?
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one is sourced from PubChem (CID 122278751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).