[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

C19H25N3O2S — CID 119061089

IUPAC[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESO=C(c1scc2c1CCCC2)N1CCCC(c2ccn(CCO)n2)C1
InChIInChI=1S/C19H25N3O2S/c23-11-10-22-9-7-17(20-22)14-5-3-8-21(12-14)19(24)18-16-6-2-1-4-15(16)13-25-18/h7,9,13-14,23H,1-6,8,10-12H2
InChIKeyPJPYOGTXUKKVGF-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.84
Rot. Bonds4

About [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (PubChem CID 119061089) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

Molecular Properties

Compound Name[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
PubChem CID119061089
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESO=C(c1scc2c1CCCC2)N1CCCC(c2ccn(CCO)n2)C1
InChIInChI=1S/C19H25N3O2S/c23-11-10-22-9-7-17(20-22)14-5-3-8-21(12-14)19(24)18-16-6-2-1-4-15(16)13-25-18/h7,9,13-14,23H,1-6,8,10-12H2
InChIKeyPJPYOGTXUKKVGF-UHFFFAOYSA-N
XLogP2.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 126427954
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 126426841
(5-fluoro-3-pyridinyl)-[(3R)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 126430234
[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 119062968
4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126443440
(2,6-dimethoxy-3-pyridinyl)-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 126439973
1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 126443917
(3R)-N-(3-chloro-2-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 126434611
3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 126434306
2-[3-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071899
N-[2-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 126434627
(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 126440405

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The IUPAC name of [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (CID 119061089) is [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.
What is the SMILES notation for [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The canonical SMILES for [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is O=C(c1scc2c1CCCC2)N1CCCC(c2ccn(CCO)n2)C1.
What is the InChIKey of [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The InChIKey is PJPYOGTXUKKVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c23-11-10-22-9-7-17(20-22)14-5-3-8-21(12-14)19(24)18-16-6-2-1-4-15(16)13-25-18/h7,9,13-14,23H,1-6,8,10-12H2.
What are the key properties of [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone has a molecular weight of 359.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is sourced from PubChem (CID 119061089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).