1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H28N6O — CID 87052120

IUPAC1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCCn1cnnc1C1CCCCN1C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C18H28N6O/c1-5-23-12-19-20-18(23)16-8-6-7-11-24(16)17(25)10-9-15-13(2)21-22(4)14(15)3/h12,16H,5-11H2,1-4H3
InChIKeyMATQKILCEHIERO-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.33
Rot. Bonds5

About 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 87052120) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID87052120
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCCn1cnnc1C1CCCCN1C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C18H28N6O/c1-5-23-12-19-20-18(23)16-8-6-7-11-24(16)17(25)10-9-15-13(2)21-22(4)14(15)3/h12,16H,5-11H2,1-4H3
InChIKeyMATQKILCEHIERO-UHFFFAOYSA-N
XLogP2.33
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-piperidin-1-ylpropan-1-one
CID 6622328
1-(3,5-Dimethylpiperidin-1-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 9551403
1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazine
CID 50957216
3-(1,3-Dimethylpyrazol-4-yl)-1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72134021
3-(1,3-Dimethylpyrazol-4-yl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72134132
1-[3-(1,2,4-Triazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 72145725
2-Methyl-1-{1-methyl-3-[4-(propan-2-YL)-4H-1,2,4-triazol-3-YL]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}propan-1-one
CID 91909456
1-[3-(4-Ethyl-4H-1,2,4-triazol-3-YL)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]-3-methylbutan-1-one
CID 91909445
3-Cyclopentyl-1-[3-(4-ethyl-4H-1,2,4-triazol-3-YL)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]propan-1-one
CID 91909451
1-{3-[5-(Ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}-3-methylbutan-1-one
CID 53019485
3-{5-Cyclopentanecarbonyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL}-5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 53019490
1-{3-[5-(Ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}pentan-1-one
CID 53019495

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 87052120) is 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is CCn1cnnc1C1CCCCN1C(=O)CCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is MATQKILCEHIERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-5-23-12-19-20-18(23)16-8-6-7-11-24(16)17(25)10-9-15-13(2)21-22(4)14(15)3/h12,16H,5-11H2,1-4H3.
What are the key properties of 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 87052120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).