1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone

C21H23N3OS — CID 53165417

IUPAC1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1cccc(-c2cc(C3CCN(C(=O)Cc4ccsc4)CC3)[nH]n2)c1
InChIInChI=1S/C21H23N3OS/c1-15-3-2-4-18(11-15)20-13-19(22-23-20)17-5-8-24(9-6-17)21(25)12-16-7-10-26-14-16/h2-4,7,10-11,13-14,17H,5-6,8-9,12H2,1H3,(H,22,23)
InChIKeyPTKCYQHAYBLUGO-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone

1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 53165417) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID53165417
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1cccc(-c2cc(C3CCN(C(=O)Cc4ccsc4)CC3)[nH]n2)c1
InChIInChI=1S/C21H23N3OS/c1-15-3-2-4-18(11-15)20-13-19(22-23-20)17-5-8-24(9-6-17)21(25)12-16-7-10-26-14-16/h2-4,7,10-11,13-14,17H,5-6,8-9,12H2,1H3,(H,22,23)
InChIKeyPTKCYQHAYBLUGO-UHFFFAOYSA-N
XLogP4.40
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

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4-[5-(2-thienyl)-1H-pyrazol-3-yl]-1-[3-(trifluoromethyl)benzyl]piperidine
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1-Phenethyl-4-(5-thiophen-2-yl-1H-pyrazol-3-yl)-piperidine
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{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16192189
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1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine
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3-(3-fluorophenyl)-5-(2-thienylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 42530235
N-[(4-fluorophenyl)methyl]-5-(4-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 49790776
4-(3-thiophen-3-yl-1H-pyrazol-5-yl)piperidine
CID 176376104
6-benzyl-3-thiophen-3-yl-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134810572
US10030012, Example 17
CID 78318807

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone (CID 53165417) is 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone is Cc1cccc(-c2cc(C3CCN(C(=O)Cc4ccsc4)CC3)[nH]n2)c1.
What is the InChIKey of 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is PTKCYQHAYBLUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15-3-2-4-18(11-15)20-13-19(22-23-20)17-5-8-24(9-6-17)21(25)12-16-7-10-26-14-16/h2-4,7,10-11,13-14,17H,5-6,8-9,12H2,1H3,(H,22,23).
What are the key properties of 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 365.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 53165417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).