(1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C19H22N6O — CID 53192176

IUPAC(1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)n1
InChIInChI=1S/C19H22N6O/c1-2-25-12-10-16(23-25)19(26)24-11-6-9-15(13-24)18-20-17(21-22-18)14-7-4-3-5-8-14/h3-5,7-8,10,12,15H,2,6,9,11,13H2,1H3,(H,20,21,22)
InChIKeyXDJBEQPLIXCMNU-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.71
Rot. Bonds4

About (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 53192176) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID53192176
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name(1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCCn1ccc(C(=O)N2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)n1
InChIInChI=1S/C19H22N6O/c1-2-25-12-10-16(23-25)19(26)24-11-6-9-15(13-24)18-20-17(21-22-18)14-7-4-3-5-8-14/h3-5,7-8,10,12,15H,2,6,9,11,13H2,1H3,(H,20,21,22)
InChIKeyXDJBEQPLIXCMNU-UHFFFAOYSA-N
XLogP2.71
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 53192176) is (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is CCn1ccc(C(=O)N2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is XDJBEQPLIXCMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-2-25-12-10-16(23-25)19(26)24-11-6-9-15(13-24)18-20-17(21-22-18)14-7-4-3-5-8-14/h3-5,7-8,10,12,15H,2,6,9,11,13H2,1H3,(H,20,21,22).
What are the key properties of (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 350.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).