2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone

C16H22N4OS — CID 95750391

IUPAC2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
SMILESCc1cnn(CCNCC(=O)N2CCC[C@H]2c2ccsc2)c1
InChIInChI=1S/C16H22N4OS/c1-13-9-18-19(11-13)7-5-17-10-16(21)20-6-2-3-15(20)14-4-8-22-12-14/h4,8-9,11-12,15,17H,2-3,5-7,10H2,1H3/t15-/m0/s1
InChIKeyIKFYAAOHWOFHGM-HNNXBMFYSA-N
MW318.45 g/mol
LogP2.21
Rot. Bonds6

About 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone

2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone (PubChem CID 95750391) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
PubChem CID95750391
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
SMILESCc1cnn(CCNCC(=O)N2CCC[C@H]2c2ccsc2)c1
InChIInChI=1S/C16H22N4OS/c1-13-9-18-19(11-13)7-5-17-10-16(21)20-6-2-3-15(20)14-4-8-22-12-14/h4,8-9,11-12,15,17H,2-3,5-7,10H2,1H3/t15-/m0/s1
InChIKeyIKFYAAOHWOFHGM-HNNXBMFYSA-N
XLogP2.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butan-2-ylamino)-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone
CID 54871562
(2S)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94031902
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
N-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 47036904
N-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]methanesulfonamide
CID 94117741
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
2-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
CID 94440139
(2R)-N-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94030715
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
(2R)-2-thiophen-3-yl-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 94057824
(2S)-N-(2-oxo-2-piperidin-1-ylethyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94103812

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone (CID 95750391) is 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone is Cc1cnn(CCNCC(=O)N2CCC[C@H]2c2ccsc2)c1.
What is the InChIKey of 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The InChIKey is IKFYAAOHWOFHGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-13-9-18-19(11-13)7-5-17-10-16(21)20-6-2-3-15(20)14-4-8-22-12-14/h4,8-9,11-12,15,17H,2-3,5-7,10H2,1H3/t15-/m0/s1.
What are the key properties of 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone has a molecular weight of 318.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpyrazol-1-yl)ethylamino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95750391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).