1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C23H31N3OS — CID 75102256

IUPAC1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1ccccc1C1CNNC1C1CCCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C23H31N3OS/c1-17-7-2-3-11-20(17)21-15-24-25-23(21)18-8-5-13-26(16-18)22(27)12-4-9-19-10-6-14-28-19/h2-3,6-7,10-11,14,18,21,23-25H,4-5,8-9,12-13,15-16H2,1H3
InChIKeyYADYUXXUYQGKFT-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.88
Rot. Bonds6

About 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 75102256) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID75102256
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1ccccc1C1CNNC1C1CCCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C23H31N3OS/c1-17-7-2-3-11-20(17)21-15-24-25-23(21)18-8-5-13-26(16-18)22(27)12-4-9-19-10-6-14-28-19/h2-3,6-7,10-11,14,18,21,23-25H,4-5,8-9,12-13,15-16H2,1H3
InChIKeyYADYUXXUYQGKFT-UHFFFAOYSA-N
XLogP3.88
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 75102256) is 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is Cc1ccccc1C1CNNC1C1CCCN(C(=O)CCCc2cccs2)C1.
What is the InChIKey of 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is YADYUXXUYQGKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-17-7-2-3-11-20(17)21-15-24-25-23(21)18-8-5-13-26(16-18)22(27)12-4-9-19-10-6-14-28-19/h2-3,6-7,10-11,14,18,21,23-25H,4-5,8-9,12-13,15-16H2,1H3.
What are the key properties of 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 397.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 75102256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).