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

C18H25N7O — CID 72896201

IUPAC3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C18H25N7O/c1-13-16(14(2)26-22-13)11-24-9-5-15(6-10-24)18-21-20-17(23(18)3)12-25-8-4-7-19-25/h4,7-8,15H,5-6,9-12H2,1-3H3
InChIKeyBZVDKZGWQGUWFC-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.04
Rot. Bonds5

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

3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole (PubChem CID 72896201) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole
PubChem CID72896201
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C18H25N7O/c1-13-16(14(2)26-22-13)11-24-9-5-15(6-10-24)18-21-20-17(23(18)3)12-25-8-4-7-19-25/h4,7-8,15H,5-6,9-12H2,1-3H3
InChIKeyBZVDKZGWQGUWFC-UHFFFAOYSA-N
XLogP2.04
TPSA77.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole (CID 72896201) is 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole is Cc1noc(C)c1CN1CCC(c2nnc(Cn3cccn3)n2C)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole?
The InChIKey is BZVDKZGWQGUWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-13-16(14(2)26-22-13)11-24-9-5-15(6-10-24)18-21-20-17(23(18)3)12-25-8-4-7-19-25/h4,7-8,15H,5-6,9-12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole has a molecular weight of 355.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 72896201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).