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

C22H27N7O3S — CID 55481603

IUPAC1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(Cn3nc(C)c(S(=O)(=O)N4CCCCC4)c3C)nnc12
InChIInChI=1S/C22H27N7O3S/c1-4-27-21(30)17-10-6-7-11-18(17)29-19(23-24-22(27)29)14-28-16(3)20(15(2)25-28)33(31,32)26-12-8-5-9-13-26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyMBKLSCRNQJSOIK-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.10
Rot. Bonds5

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

1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55481603) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55481603
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(Cn3nc(C)c(S(=O)(=O)N4CCCCC4)c3C)nnc12
InChIInChI=1S/C22H27N7O3S/c1-4-27-21(30)17-10-6-7-11-18(17)29-19(23-24-22(27)29)14-28-16(3)20(15(2)25-28)33(31,32)26-12-8-5-9-13-26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKeyMBKLSCRNQJSOIK-UHFFFAOYSA-N
XLogP2.10
TPSA107.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36641371
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39975394
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-[[3-(methylamino)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 119919143
4-ethyl-1-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78836483
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
4-ethyl-1-[(2-fluoroanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224826
1-[(2-chloro-4-methylanilino)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51224894
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 71997545
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-2-ethyl-1,3-thiazole
CID 55733208
1-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86879443
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 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) is 1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(Cn3nc(C)c(S(=O)(=O)N4CCCCC4)c3C)nnc12.
What is the InChIKey of 1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is MBKLSCRNQJSOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-4-27-21(30)17-10-6-7-11-18(17)29-19(23-24-22(27)29)14-28-16(3)20(15(2)25-28)33(31,32)26-12-8-5-9-13-26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 469.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55481603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).