1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

C18H29N7O — CID 70706729

IUPAC1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)CCCn3cccn3)C2)n1C
InChIInChI=1S/C18H29N7O/c1-22(2)14-16-20-21-18(23(16)3)15-7-4-10-24(13-15)17(26)8-5-11-25-12-6-9-19-25/h6,9,12,15H,4-5,7-8,10-11,13-14H2,1-3H3
InChIKeyHQKHBYIQTJELJG-UHFFFAOYSA-N
MW359.48 g/mol
LogP1.26
Rot. Bonds7

About 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 70706729) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID70706729
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCN(C)Cc1nnc(C2CCCN(C(=O)CCCn3cccn3)C2)n1C
InChIInChI=1S/C18H29N7O/c1-22(2)14-16-20-21-18(23(16)3)15-7-4-10-24(13-15)17(26)8-5-11-25-12-6-9-19-25/h6,9,12,15H,4-5,7-8,10-11,13-14H2,1-3H3
InChIKeyHQKHBYIQTJELJG-UHFFFAOYSA-N
XLogP1.26
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (CID 70706729) is 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is CN(C)Cc1nnc(C2CCCN(C(=O)CCCn3cccn3)C2)n1C.
What is the InChIKey of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is HQKHBYIQTJELJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-22(2)14-16-20-21-18(23(16)3)15-7-4-10-24(13-15)17(26)8-5-11-25-12-6-9-19-25/h6,9,12,15H,4-5,7-8,10-11,13-14H2,1-3H3.
What are the key properties of 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 359.48 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 70706729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).