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

C17H26N6O — CID 122135234

IUPAC(5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCCC(CC)n1ncc(C(=O)N2CCCCC2c2ncn[nH]2)c1C
InChIInChI=1S/C17H26N6O/c1-4-13(5-2)23-12(3)14(10-20-23)17(24)22-9-7-6-8-15(22)16-18-11-19-21-16/h10-11,13,15H,4-9H2,1-3H3,(H,18,19,21)
InChIKeyZMFGHTGKVGROPK-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.04
Rot. Bonds5

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

(5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 122135234) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID122135234
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name(5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCCC(CC)n1ncc(C(=O)N2CCCCC2c2ncn[nH]2)c1C
InChIInChI=1S/C17H26N6O/c1-4-13(5-2)23-12(3)14(10-20-23)17(24)22-9-7-6-8-15(22)16-18-11-19-21-16/h10-11,13,15H,4-9H2,1-3H3,(H,18,19,21)
InChIKeyZMFGHTGKVGROPK-UHFFFAOYSA-N
XLogP3.04
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 122135234) is (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is CCC(CC)n1ncc(C(=O)N2CCCCC2c2ncn[nH]2)c1C.
What is the InChIKey of (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is ZMFGHTGKVGROPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-4-13(5-2)23-12(3)14(10-20-23)17(24)22-9-7-6-8-15(22)16-18-11-19-21-16/h10-11,13,15H,4-9H2,1-3H3,(H,18,19,21).
What are the key properties of (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 330.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 122135234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).