2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone

C17H20N6OS — CID 28954177

IUPAC2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESO=C(Cn1cccn1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C17H20N6OS/c24-17(12-22-6-1-5-18-22)21-7-2-14(3-8-21)10-23-11-16(19-20-23)15-4-9-25-13-15/h1,4-6,9,11,13-14H,2-3,7-8,10,12H2
InChIKeyYZUSPQRRPZZYRM-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.14
Rot. Bonds5

About 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone

2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 28954177) has the molecular formula C17H20N6OS and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID28954177
Molecular FormulaC17H20N6OS
Molecular Weight356.45 g/mol
Exact Mass356.14
IUPAC Name2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESO=C(Cn1cccn1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C17H20N6OS/c24-17(12-22-6-1-5-18-22)21-7-2-14(3-8-21)10-23-11-16(19-20-23)15-4-9-25-13-15/h1,4-6,9,11,13-14H,2-3,7-8,10,12H2
InChIKeyYZUSPQRRPZZYRM-UHFFFAOYSA-N
XLogP2.14
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone (CID 28954177) is 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone is O=C(Cn1cccn1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1.
What is the InChIKey of 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is YZUSPQRRPZZYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c24-17(12-22-6-1-5-18-22)21-7-2-14(3-8-21)10-23-11-16(19-20-23)15-4-9-25-13-15/h1,4-6,9,11,13-14H,2-3,7-8,10,12H2.
What are the key properties of 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone?
2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 356.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-1-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 28954177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).