4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H25N7O — CID 129488496

IUPAC4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CN3CCCC[C@H]3c3ccnn3C)nnc12
InChIInChI=1S/C21H25N7O/c1-3-27-20(29)15-8-4-5-9-16(15)28-19(23-24-21(27)28)14-26-13-7-6-10-18(26)17-11-12-22-25(17)2/h4-5,8-9,11-12,18H,3,6-7,10,13-14H2,1-2H3/t18-/m0/s1
InChIKeyZGFUNKPGEQQNID-SFHVURJKSA-N
MW391.48 g/mol
LogP2.52
Rot. Bonds4

About 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 129488496) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID129488496
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CN3CCCC[C@H]3c3ccnn3C)nnc12
InChIInChI=1S/C21H25N7O/c1-3-27-20(29)15-8-4-5-9-16(15)28-19(23-24-21(27)28)14-26-13-7-6-10-18(26)17-11-12-22-25(17)2/h4-5,8-9,11-12,18H,3,6-7,10,13-14H2,1-2H3/t18-/m0/s1
InChIKeyZGFUNKPGEQQNID-SFHVURJKSA-N
XLogP2.52
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethyl-1-[(3-hydroxypiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879145
1-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 120775237
4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 127410058
4-ethyl-1-[[3-(methylamino)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 119919143
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39975394
1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 47019479
4-ethyl-1-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78836483
1-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51313378
3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 38773084
4-ethyl-1-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78814768
1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55481603
(3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681549

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 129488496) is 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CN3CCCC[C@H]3c3ccnn3C)nnc12.
What is the InChIKey of 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZGFUNKPGEQQNID-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N7O/c1-3-27-20(29)15-8-4-5-9-16(15)28-19(23-24-21(27)28)14-26-13-7-6-10-18(26)17-11-12-22-25(17)2/h4-5,8-9,11-12,18H,3,6-7,10,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 391.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 129488496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).