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

C17H27N7O — CID 50957216

IUPAC1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(CCn2cncn2)CC1
InChIInChI=1S/C17H27N7O/c1-14-16(15(2)21(3)20-14)4-5-17(25)23-9-6-22(7-10-23)8-11-24-13-18-12-19-24/h12-13H,4-11H2,1-3H3
InChIKeyYSDZKLQDLDPNNO-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.41
Rot. Bonds6

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

1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 50957216) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID50957216
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCN(CCn2cncn2)CC1
InChIInChI=1S/C17H27N7O/c1-14-16(15(2)21(3)20-14)4-5-17(25)23-9-6-22(7-10-23)8-11-24-13-18-12-19-24/h12-13H,4-11H2,1-3H3
InChIKeyYSDZKLQDLDPNNO-UHFFFAOYSA-N
XLogP0.41
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30865123
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-{1-Methyl-3-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}pentan-1-one
CID 53019538
1-{3-[4-Ethyl-5-(methylsulfanyl)-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 53019599
1-[3-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidino]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone
CID 53192209

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 50957216) is 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCN(CCn2cncn2)CC1.
What is the InChIKey of 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is YSDZKLQDLDPNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-14-16(15(2)21(3)20-14)4-5-17(25)23-9-6-22(7-10-23)8-11-24-13-18-12-19-24/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 50957216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).