3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one

C18H28N6O2 — CID 91946588

IUPAC3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCCn1nc(C)c(CCC(=O)N2CCN(Cc3nonc3C)CC2)c1C
InChIInChI=1S/C18H28N6O2/c1-5-24-15(4)16(13(2)19-24)6-7-18(25)23-10-8-22(9-11-23)12-17-14(3)20-26-21-17/h5-12H2,1-4H3
InChIKeyQCEHLWKSZARBSJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.49
Rot. Bonds6

About 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 91946588) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID91946588
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCCn1nc(C)c(CCC(=O)N2CCN(Cc3nonc3C)CC2)c1C
InChIInChI=1S/C18H28N6O2/c1-5-24-15(4)16(13(2)19-24)6-7-18(25)23-10-8-22(9-11-23)12-17-14(3)20-26-21-17/h5-12H2,1-4H3
InChIKeyQCEHLWKSZARBSJ-UHFFFAOYSA-N
XLogP1.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,3-dimethyl-5-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-5-oxopentanoic acid
CID 91946677
1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56810666
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55427240
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 86973909
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51305771
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 71689005
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2,5-oxadiazole
CID 130158026
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 46628263
2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 37280410
3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
CID 31533439
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 139512801

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one (CID 91946588) is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one is CCn1nc(C)c(CCC(=O)N2CCN(Cc3nonc3C)CC2)c1C.
What is the InChIKey of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is QCEHLWKSZARBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-5-24-15(4)16(13(2)19-24)6-7-18(25)23-10-8-22(9-11-23)12-17-14(3)20-26-21-17/h5-12H2,1-4H3.
What are the key properties of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one?
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 360.46 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91946588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).