3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide

C18H27N7O — CID 72855840

IUPAC3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C18H27N7O/c1-19-17(26)7-12-23-10-5-14(6-11-23)18-22-21-16(25(18)15-3-4-15)13-24-9-2-8-20-24/h2,8-9,14-15H,3-7,10-13H2,1H3,(H,19,26)
InChIKeyDXEBYWRRFIYLLL-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.17
Rot. Bonds7

About 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide

3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide (PubChem CID 72855840) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide
PubChem CID72855840
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C18H27N7O/c1-19-17(26)7-12-23-10-5-14(6-11-23)18-22-21-16(25(18)15-3-4-15)13-24-9-2-8-20-24/h2,8-9,14-15H,3-7,10-13H2,1H3,(H,19,26)
InChIKeyDXEBYWRRFIYLLL-UHFFFAOYSA-N
XLogP1.17
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide (CID 72855840) is 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide is CNC(=O)CCN1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1.
What is the InChIKey of 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide?
The InChIKey is DXEBYWRRFIYLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-19-17(26)7-12-23-10-5-14(6-11-23)18-22-21-16(25(18)15-3-4-15)13-24-9-2-8-20-24/h2,8-9,14-15H,3-7,10-13H2,1H3,(H,19,26).
What are the key properties of 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide?
3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide has a molecular weight of 357.46 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 72855840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).