1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

C16H21N3OS — CID 95569607

IUPAC1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCn1cc([C@H]2CCCN2C(=O)CCCc2cccs2)cn1
InChIInChI=1S/C16H21N3OS/c1-18-12-13(11-17-18)15-7-3-9-19(15)16(20)8-2-5-14-6-4-10-21-14/h4,6,10-12,15H,2-3,5,7-9H2,1H3/t15-/m1/s1
InChIKeyVZPAADGVVLTNBX-OAHLLOKOSA-N
MW303.43 g/mol
LogP3.17
Rot. Bonds5

About 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 95569607) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID95569607
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCn1cc([C@H]2CCCN2C(=O)CCCc2cccs2)cn1
InChIInChI=1S/C16H21N3OS/c1-18-12-13(11-17-18)15-7-3-9-19(15)16(20)8-2-5-14-6-4-10-21-14/h4,6,10-12,15H,2-3,5,7-9H2,1H3/t15-/m1/s1
InChIKeyVZPAADGVVLTNBX-OAHLLOKOSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95321611
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 79541205
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 126855023
N-[(1S)-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 95569624
2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 86888161
3,3-dicyclopropyl-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95348351
3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
CID 70733559
2-(2-fluorophenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569592
2-anilino-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 119877957
1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136838
2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95308603

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 95569607) is 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is Cn1cc([C@H]2CCCN2C(=O)CCCc2cccs2)cn1.
What is the InChIKey of 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is VZPAADGVVLTNBX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-18-12-13(11-17-18)15-7-3-9-19(15)16(20)8-2-5-14-6-4-10-21-14/h4,6,10-12,15H,2-3,5,7-9H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 303.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 95569607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).