1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C16H19N3OS — CID 171136838

IUPAC1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCn1cc(C2CCCCN2C(=O)C=Cc2cccs2)cn1
InChIInChI=1S/C16H19N3OS/c1-18-12-13(11-17-18)15-6-2-3-9-19(15)16(20)8-7-14-5-4-10-21-14/h4-5,7-8,10-12,15H,2-3,6,9H2,1H3
InChIKeyBPNDELLARYJVCD-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.25
Rot. Bonds3

About 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 171136838) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID171136838
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCn1cc(C2CCCCN2C(=O)C=Cc2cccs2)cn1
InChIInChI=1S/C16H19N3OS/c1-18-12-13(11-17-18)15-6-2-3-9-19(15)16(20)8-7-14-5-4-10-21-14/h4-5,7-8,10-12,15H,2-3,6,9H2,1H3
InChIKeyBPNDELLARYJVCD-UHFFFAOYSA-N
XLogP3.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 126855023
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 92566960
(E)-3-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 117054526
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
(E)-1-[(2R)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 125021075
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95569607
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methanone
CID 95336035
2,2-dimethyl-1-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]propan-1-one
CID 92551768
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224014
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4881613
(E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131690017

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 171136838) is 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cn1cc(C2CCCCN2C(=O)C=Cc2cccs2)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BPNDELLARYJVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-18-12-13(11-17-18)15-6-2-3-9-19(15)16(20)8-7-14-5-4-10-21-14/h4-5,7-8,10-12,15H,2-3,6,9H2,1H3.
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 301.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 171136838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).