2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C17H24N6O2 — CID 95768490

IUPAC2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C17H24N6O2/c24-16(21-9-4-5-13(11-21)14-7-8-18-19-14)12-23-17(25)22-10-3-1-2-6-15(22)20-23/h7-8,13H,1-6,9-12H2,(H,18,19)/t13-/m0/s1
InChIKeyGCIGOOMEFOQHRO-ZDUSSCGKSA-N
MW344.42 g/mol
LogP0.90
Rot. Bonds3

About 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 95768490) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID95768490
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C17H24N6O2/c24-16(21-9-4-5-13(11-21)14-7-8-18-19-14)12-23-17(25)22-10-3-1-2-6-15(22)20-23/h7-8,13H,1-6,9-12H2,(H,18,19)/t13-/m0/s1
InChIKeyGCIGOOMEFOQHRO-ZDUSSCGKSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Related Compounds

cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304
2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55898397
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
CID 95761963
cyclopent-3-en-1-yl-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775037
2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 134028014
2-[3-oxo-3-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 95765291
3-(propan-2-ylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 54873257
3-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 125001259
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
3-imidazol-1-yl-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124966328

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 95768490) is 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=C(Cn1nc2n(c1=O)CCCCC2)N1CCC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is GCIGOOMEFOQHRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N6O2/c24-16(21-9-4-5-13(11-21)14-7-8-18-19-14)12-23-17(25)22-10-3-1-2-6-15(22)20-23/h7-8,13H,1-6,9-12H2,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 344.42 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 95768490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).