4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C16H22N6O2 — CID 50962512

IUPAC4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)n[nH]c1=O
InChIInChI=1S/C16H22N6O2/c1-2-22-14(19-20-16(22)24)10-6-8-21(9-7-10)15(23)13-11-4-3-5-12(11)17-18-13/h10H,2-9H2,1H3,(H,17,18)(H,20,24)
InChIKeyWEGLTYCCWWSMCH-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.82
Rot. Bonds3

About 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 50962512) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID50962512
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)n[nH]c1=O
InChIInChI=1S/C16H22N6O2/c1-2-22-14(19-20-16(22)24)10-6-8-21(9-7-10)15(23)13-11-4-3-5-12(11)17-18-13/h10H,2-9H2,1H3,(H,17,18)(H,20,24)
InChIKeyWEGLTYCCWWSMCH-UHFFFAOYSA-N
XLogP0.82
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 50962512) is 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is CCn1c(C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is WEGLTYCCWWSMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-2-22-14(19-20-16(22)24)10-6-8-21(9-7-10)15(23)13-11-4-3-5-12(11)17-18-13/h10H,2-9H2,1H3,(H,17,18)(H,20,24).
What are the key properties of 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 330.39 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50962512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).