2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C17H23N9O — CID 72872754

IUPAC2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)c1
InChIInChI=1S/C17H23N9O/c1-13-7-19-25(8-13)10-16(27)24-5-3-14(4-6-24)17-22-21-15(23(17)2)9-26-12-18-11-20-26/h7-8,11-12,14H,3-6,9-10H2,1-2H3
InChIKeyHIVFUGKWHSVILY-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.37
Rot. Bonds5

About 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72872754) has the molecular formula C17H23N9O and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72872754
Molecular FormulaC17H23N9O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)c1
InChIInChI=1S/C17H23N9O/c1-13-7-19-25(8-13)10-16(27)24-5-3-14(4-6-24)17-22-21-15(23(17)2)9-26-12-18-11-20-26/h7-8,11-12,14H,3-6,9-10H2,1-2H3
InChIKeyHIVFUGKWHSVILY-UHFFFAOYSA-N
XLogP0.37
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70731934
(2,6-dimethylpyrimidin-4-yl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72925714
(3-hydroxyphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72922259
1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70715435
1-(2,2-dimethylpropyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72912481
ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72889436
1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
CID 171153286
[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 72915871
1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 72845474
1-[2-(4-methylpyrazol-1-yl)acetyl]piperidine-4-carbohydrazide
CID 55213875
2-amino-1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 72862911
[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 72938936

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72872754) is 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is Cc1cnn(CC(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is HIVFUGKWHSVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O/c1-13-7-19-25(8-13)10-16(27)24-5-3-14(4-6-24)17-22-21-15(23(17)2)9-26-12-18-11-20-26/h7-8,11-12,14H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 369.43 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72872754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).