4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one

C20H26N6O — CID 95207263

IUPAC4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(Cc3ccccc3Cn3cccn3)C2)n[nH]c1=O
InChIInChI=1S/C20H26N6O/c1-2-26-19(22-23-20(26)27)18-9-5-11-24(14-18)13-16-7-3-4-8-17(16)15-25-12-6-10-21-25/h3-4,6-8,10,12,18H,2,5,9,11,13-15H2,1H3,(H,23,27)/t18-/m1/s1
InChIKeyPFTVOOZMTAZECM-GOSISDBHSA-N
MW366.47 g/mol
LogP2.22
Rot. Bonds6

About 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95207263) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95207263
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(Cc3ccccc3Cn3cccn3)C2)n[nH]c1=O
InChIInChI=1S/C20H26N6O/c1-2-26-19(22-23-20(26)27)18-9-5-11-24(14-18)13-16-7-3-4-8-17(16)15-25-12-6-10-21-25/h3-4,6-8,10,12,18H,2,5,9,11,13-15H2,1H3,(H,23,27)/t18-/m1/s1
InChIKeyPFTVOOZMTAZECM-GOSISDBHSA-N
XLogP2.22
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-3-[1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 56714093
4-ethyl-3-[(3R)-1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95222447
4-ethyl-3-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 56710335
3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56759649
2-[3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126444321
3-[(3R)-1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95205574
4-ethyl-3-[(3S)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95204094
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-amine;dihydrochloride
CID 154906169
(2R)-1-methyl-2-phenyl-4-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 124757280
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72913339
4-phenyl-3-[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95201374
3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95218585

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95207263) is 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is CCn1c([C@@H]2CCCN(Cc3ccccc3Cn3cccn3)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is PFTVOOZMTAZECM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N6O/c1-2-26-19(22-23-20(26)27)18-9-5-11-24(14-18)13-16-7-3-4-8-17(16)15-25-12-6-10-21-25/h3-4,6-8,10,12,18H,2,5,9,11,13-15H2,1H3,(H,23,27)/t18-/m1/s1.
What are the key properties of 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 366.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3R)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95207263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).