1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one

C22H32N6O2 — CID 20946972

IUPAC1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)N1CCCCCC1
InChIInChI=1S/C22H32N6O2/c1-17-19(7-10-22(29)27-11-5-3-4-6-12-27)18(2)28(25-17)21-9-8-20(23-24-21)26-13-15-30-16-14-26/h8-9H,3-7,10-16H2,1-2H3
InChIKeyJUHIAHMXFZUXCH-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.45
Rot. Bonds5

About 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one

1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one (PubChem CID 20946972) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one
PubChem CID20946972
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)N1CCCCCC1
InChIInChI=1S/C22H32N6O2/c1-17-19(7-10-22(29)27-11-5-3-4-6-12-27)18(2)28(25-17)21-9-8-20(23-24-21)26-13-15-30-16-14-26/h8-9H,3-7,10-16H2,1-2H3
InChIKeyJUHIAHMXFZUXCH-UHFFFAOYSA-N
XLogP2.45
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one
CID 20946910
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 20946865
N-(4-acetamidophenyl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propanamide
CID 46339991
3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 50780492
1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one
CID 53069406
N-cyclohexyl-3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanamide
CID 20946898
3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 20946950
3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46339989
3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 134354881
3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide
CID 20946907
3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-N-(4-methoxyphenyl)propanamide
CID 20946897
N-(3,4-difluorophenyl)-3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propanamide
CID 20946932

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one (CID 20946972) is 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one is Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one?
The InChIKey is JUHIAHMXFZUXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-17-19(7-10-22(29)27-11-5-3-4-6-12-27)18(2)28(25-17)21-9-8-20(23-24-21)26-13-15-30-16-14-26/h8-9H,3-7,10-16H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one?
1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one has a molecular weight of 412.54 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 20946972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).