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

C18H25N3OS — CID 45187809

IUPAC1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCC(C)Cc1cn[nH]c1C1CCCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C18H25N3OS/c1-13(2)9-15-11-19-20-18(15)14-5-3-7-21(12-14)17(22)10-16-6-4-8-23-16/h4,6,8,11,13-14H,3,5,7,9-10,12H2,1-2H3,(H,19,20)
InChIKeyIMASAZLVEKXEQK-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.62
Rot. Bonds5

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

1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 45187809) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID45187809
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCC(C)Cc1cn[nH]c1C1CCCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C18H25N3OS/c1-13(2)9-15-11-19-20-18(15)14-5-3-7-21(12-14)17(22)10-16-6-4-8-23-16/h4,6,8,11,13-14H,3,5,7,9-10,12H2,1-2H3,(H,19,20)
InChIKeyIMASAZLVEKXEQK-UHFFFAOYSA-N
XLogP3.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[5-(2-thienyl)-1H-pyrazol-3-yl]tetrahydro-1(2H)-pyridinecarboxylate
CID 3413479
(7S)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 57334689
(7R)-7-ethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 89887060
(7R)-7-methyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 89889447
{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16192189
(7S)-7-benzyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 127047484
(7R)-3-(cyclopropylmethylsulfanyl)-7-ethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 127047659
(7R)-7-ethyl-3-propylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-5H-thieno[3,4-c]pyridin-4-one
CID 127048109
5-methyl-N'-[(3-phenyl-1H-pyrazol-4-yl)methylene]-3-thiophenecarbohydrazide
CID 135401430
(3-methyl-2-thienyl)[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methanone
CID 16188542
5-methyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-6,7-dihydrothieno[3,4-c]pyridin-4-one
CID 57335445
[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 24792095

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 45187809) is 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is CC(C)Cc1cn[nH]c1C1CCCN(C(=O)Cc2cccs2)C1.
What is the InChIKey of 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is IMASAZLVEKXEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13(2)9-15-11-19-20-18(15)14-5-3-7-21(12-14)17(22)10-16-6-4-8-23-16/h4,6,8,11,13-14H,3,5,7,9-10,12H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 331.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 45187809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).