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

C18H27N7O — CID 70763208

IUPAC[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCn1c(CN2CCCCC2)nnc1C1CCCN(C(=O)c2ccn[nH]2)C1
InChIInChI=1S/C18H27N7O/c1-23-16(13-24-9-3-2-4-10-24)21-22-17(23)14-6-5-11-25(12-14)18(26)15-7-8-19-20-15/h7-8,14H,2-6,9-13H2,1H3,(H,19,20)
InChIKeyXQJWUIYRGXUZTI-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.54
Rot. Bonds4

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

[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 70763208) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID70763208
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCn1c(CN2CCCCC2)nnc1C1CCCN(C(=O)c2ccn[nH]2)C1
InChIInChI=1S/C18H27N7O/c1-23-16(13-24-9-3-2-4-10-24)21-22-17(23)14-6-5-11-25(12-14)18(26)15-7-8-19-20-15/h7-8,14H,2-6,9-13H2,1H3,(H,19,20)
InChIKeyXQJWUIYRGXUZTI-UHFFFAOYSA-N
XLogP1.54
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 70787878
[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 95863171
N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70764406
(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95871403
(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 126433602
(5-methyl-1H-imidazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70775138
1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 70730087
2-(5-methylpyrazol-1-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95889375
(5-methyl-1,2-oxazol-3-yl)-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95872642
[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95873225
2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95867246

Frequently Asked Questions

What is the IUPAC name of [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 70763208) is [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is Cn1c(CN2CCCCC2)nnc1C1CCCN(C(=O)c2ccn[nH]2)C1.
What is the InChIKey of [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is XQJWUIYRGXUZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-23-16(13-24-9-3-2-4-10-24)21-22-17(23)14-6-5-11-25(12-14)18(26)15-7-8-19-20-15/h7-8,14H,2-6,9-13H2,1H3,(H,19,20).
What are the key properties of [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 357.46 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 70763208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).