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

C18H22N8O — CID 72938936

IUPAC[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C18H22N8O/c1-13-15(10-19-12-20-13)18(27)25-8-4-14(5-9-25)17-23-22-16(24(17)2)11-26-7-3-6-21-26/h3,6-7,10,12,14H,4-5,8-9,11H2,1-2H3
InChIKeyBIEGUZBPRNWSTK-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.18
Rot. Bonds4

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

[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 72938936) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is [4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID72938936
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C18H22N8O/c1-13-15(10-19-12-20-13)18(27)25-8-4-14(5-9-25)17-23-22-16(24(17)2)11-26-7-3-6-21-26/h3,6-7,10,12,14H,4-5,8-9,11H2,1-2H3
InChIKeyBIEGUZBPRNWSTK-UHFFFAOYSA-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

[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 97154995
5-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 72904793
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72855156
4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 72839333
(2-hydroxyphenyl)-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97208763
2-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 72841662
6-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 72863419
(2,5-dimethylfuran-3-yl)-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72927455
[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72934320
(1-ethylpyrazol-4-yl)-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72891051
(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

Frequently Asked Questions

What is the IUPAC name of [4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 72938936) is [4-[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 [4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1CCC(c2nnc(Cn3cccn3)n2C)CC1.
What is the InChIKey of [4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is BIEGUZBPRNWSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-13-15(10-19-12-20-13)18(27)25-8-4-14(5-9-25)17-23-22-16(24(17)2)11-26-7-3-6-21-26/h3,6-7,10,12,14H,4-5,8-9,11H2,1-2H3.
What are the key properties of [4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[4-[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 [4-[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 72938936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).