1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C16H21N3OS — CID 56778849

IUPAC1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCCC1Cn1cccn1
InChIInChI=1S/C16H21N3OS/c20-16(8-7-15-6-3-12-21-15)19-11-2-1-5-14(19)13-18-10-4-9-17-18/h3-4,6,9-10,12,14H,1-2,5,7-8,11,13H2
InChIKeyPVOMUKLIILMXGT-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 56778849) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID56778849
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCCC1Cn1cccn1
InChIInChI=1S/C16H21N3OS/c20-16(8-7-15-6-3-12-21-15)19-11-2-1-5-14(19)13-18-10-4-9-17-18/h3-4,6,9-10,12,14H,1-2,5,7-8,11,13H2
InChIKeyPVOMUKLIILMXGT-UHFFFAOYSA-N
XLogP2.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 56778849) is 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCCCC1Cn1cccn1.
What is the InChIKey of 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is PVOMUKLIILMXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c20-16(8-7-15-6-3-12-21-15)19-11-2-1-5-14(19)13-18-10-4-9-17-18/h3-4,6,9-10,12,14H,1-2,5,7-8,11,13H2.
What are the key properties of 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 303.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 56778849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).