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

C18H26N6O2 — CID 56745641

IUPAC4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)nn(C)c1=O
InChIInChI=1S/C18H26N6O2/c1-3-24-15(21-22(2)18(24)26)11-12-7-9-23(10-8-12)17(25)16-13-5-4-6-14(13)19-20-16/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyXRMYJQSLBZVUEM-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.91
Rot. Bonds4

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

4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 56745641) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
PubChem CID56745641
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)nn(C)c1=O
InChIInChI=1S/C18H26N6O2/c1-3-24-15(21-22(2)18(24)26)11-12-7-9-23(10-8-12)17(25)16-13-5-4-6-14(13)19-20-16/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyXRMYJQSLBZVUEM-UHFFFAOYSA-N
XLogP0.91
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one (CID 56745641) is 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one is CCn1c(CC2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is XRMYJQSLBZVUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-3-24-15(21-22(2)18(24)26)11-12-7-9-23(10-8-12)17(25)16-13-5-4-6-14(13)19-20-16/h12H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 358.45 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56745641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).