1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone

C17H23N5OS — CID 17463551

IUPAC1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
SMILESCc1cc(C)n(-c2ccc(SCC(=O)N3CCCCCC3)nn2)n1
InChIInChI=1S/C17H23N5OS/c1-13-11-14(2)22(20-13)15-7-8-16(19-18-15)24-12-17(23)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyGDEVRKXRIJNPHZ-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.77
Rot. Bonds4

About 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone

1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone (PubChem CID 17463551) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
PubChem CID17463551
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
SMILESCc1cc(C)n(-c2ccc(SCC(=O)N3CCCCCC3)nn2)n1
InChIInChI=1S/C17H23N5OS/c1-13-11-14(2)22(20-13)15-7-8-16(19-18-15)24-12-17(23)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyGDEVRKXRIJNPHZ-UHFFFAOYSA-N
XLogP2.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 17453247
3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine
CID 121031281
N-carbamoyl-3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylpropanamide
CID 24600183
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121034155
3-(3,5-dimethylpyrazol-1-yl)-6-(2-methylpropylsulfanyl)pyridazine
CID 121031284
1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
CID 16603024
1-piperidin-1-yl-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylethanone
CID 8699772
N-(cyclohexylmethyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylpropanamide
CID 17444408
N-[4-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]phenyl]benzamide
CID 24600113
3-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one
CID 17440577
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 56699956
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 24600072

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone (CID 17463551) is 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone is Cc1cc(C)n(-c2ccc(SCC(=O)N3CCCCCC3)nn2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone?
The InChIKey is GDEVRKXRIJNPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-11-14(2)22(20-13)15-7-8-16(19-18-15)24-12-17(23)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone?
1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone has a molecular weight of 345.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone is sourced from PubChem (CID 17463551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).