1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

C15H19N3OS — CID 95343864

IUPAC1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cnn(C[C@@H]2CCCN2C(=O)Cc2cccs2)c1
InChIInChI=1S/C15H19N3OS/c1-12-9-16-17(10-12)11-13-4-2-6-18(13)15(19)8-14-5-3-7-20-14/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3/t13-/m0/s1
InChIKeyANUJUVXLPQWOKN-ZDUSSCGKSA-N
MW289.40 g/mol
LogP2.49
Rot. Bonds4

About 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 95343864) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID95343864
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cnn(C[C@@H]2CCCN2C(=O)Cc2cccs2)c1
InChIInChI=1S/C15H19N3OS/c1-12-9-16-17(10-12)11-13-4-2-6-18(13)15(19)8-14-5-3-7-20-14/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3/t13-/m0/s1
InChIKeyANUJUVXLPQWOKN-ZDUSSCGKSA-N
XLogP2.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 56778999
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 95350881
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884
2-cyclopentylsulfonyl-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 56802359
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95605673
2-cyclopentylsulfonyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95605681
2-(8-methylimidazo[1,2-a]pyridin-2-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95353457
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95605801
2-(2-ethyl-1,3-thiazol-4-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779107

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 95343864) is 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is Cc1cnn(C[C@@H]2CCCN2C(=O)Cc2cccs2)c1.
What is the InChIKey of 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is ANUJUVXLPQWOKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-12-9-16-17(10-12)11-13-4-2-6-18(13)15(19)8-14-5-3-7-20-14/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 289.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 95343864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).