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

C17H24N6O2 — CID 95213380

IUPAC4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)nn(C)c1=O
InChIInChI=1S/C17H24N6O2/c1-3-23-15(20-21(2)17(23)25)11-6-5-9-22(10-11)16(24)14-12-7-4-8-13(12)18-19-14/h11H,3-10H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyPJRABBJHTSLJNP-NSHDSACASA-N
MW344.42 g/mol
LogP0.83
Rot. Bonds3

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

4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95213380) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95213380
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)nn(C)c1=O
InChIInChI=1S/C17H24N6O2/c1-3-23-15(20-21(2)17(23)25)11-6-5-9-22(10-11)16(24)14-12-7-4-8-13(12)18-19-14/h11H,3-10H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyPJRABBJHTSLJNP-NSHDSACASA-N
XLogP0.83
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.83
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-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 95213380) is 4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is PJRABBJHTSLJNP-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N6O2/c1-3-23-15(20-21(2)17(23)25)11-6-5-9-22(10-11)16(24)14-12-7-4-8-13(12)18-19-14/h11H,3-10H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 344.42 g/mol, XLogP of 0.83, 3 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-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95213380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).