[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C18H22N8O — CID 97154995

IUPAC[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CCC[C@@H](c2nnc(Cn3cccn3)n2C)C1
InChIInChI=1S/C18H22N8O/c1-13-15(9-19-12-20-13)18(27)25-7-3-5-14(10-25)17-23-22-16(24(17)2)11-26-8-4-6-21-26/h4,6,8-9,12,14H,3,5,7,10-11H2,1-2H3/t14-/m1/s1
InChIKeyJZQVZZWUTKIVJC-CQSZACIVSA-N
MW366.43 g/mol
LogP1.18
Rot. Bonds4

About [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 97154995) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID97154995
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CCC[C@@H](c2nnc(Cn3cccn3)n2C)C1
InChIInChI=1S/C18H22N8O/c1-13-15(9-19-12-20-13)18(27)25-7-3-5-14(10-25)17-23-22-16(24(17)2)11-26-8-4-6-21-26/h4,6,8-9,12,14H,3,5,7,10-11H2,1-2H3/t14-/m1/s1
InChIKeyJZQVZZWUTKIVJC-CQSZACIVSA-N
XLogP1.18
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 72938936
(2-hydroxyphenyl)-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97208763
(2,5-dimethylfuran-3-yl)-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72927455
(1-ethylpyrazol-4-yl)-[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97116928
3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97190806
[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone
CID 97124823
(2-amino-4-pyridinyl)-[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97198778
[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 97211159
[2-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]urea
CID 72883657
4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole
CID 97207806
5-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 72904793
1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 126453532

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 97154995) is [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1CCC[C@@H](c2nnc(Cn3cccn3)n2C)C1.
What is the InChIKey of [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is JZQVZZWUTKIVJC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N8O/c1-13-15(9-19-12-20-13)18(27)25-7-3-5-14(10-25)17-23-22-16(24(17)2)11-26-8-4-6-21-26/h4,6,8-9,12,14H,3,5,7,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 366.43 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 97154995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).