1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C22H25N3OS — CID 26402717

IUPAC1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1
InChIInChI=1S/C22H25N3OS/c26-21(11-10-20-9-5-13-27-20)25-12-4-8-18(16-25)22-19(15-23-24-22)14-17-6-2-1-3-7-17/h1-3,5-7,9,13,15,18H,4,8,10-12,14,16H2,(H,23,24)/t18-/m0/s1
InChIKeyVRCUAZGBYADYQL-SFHVURJKSA-N
MW379.53 g/mol
LogP4.40
Rot. Bonds6

About 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 26402717) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID26402717
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1
InChIInChI=1S/C22H25N3OS/c26-21(11-10-20-9-5-13-27-20)25-12-4-8-18(16-25)22-19(15-23-24-22)14-17-6-2-1-3-7-17/h1-3,5-7,9,13,15,18H,4,8,10-12,14,16H2,(H,23,24)/t18-/m0/s1
InChIKeyVRCUAZGBYADYQL-SFHVURJKSA-N
XLogP4.40
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 26402717) is 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is VRCUAZGBYADYQL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3OS/c26-21(11-10-20-9-5-13-27-20)25-12-4-8-18(16-25)22-19(15-23-24-22)14-17-6-2-1-3-7-17/h1-3,5-7,9,13,15,18H,4,8,10-12,14,16H2,(H,23,24)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 379.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 26402717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).