(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one

C16H22N4OS — CID 97102106

IUPAC(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one
SMILESCc1cc(N2CC[C@H](N[C@H](C)c3sccc3C)C2=O)n(C)n1
InChIInChI=1S/C16H22N4OS/c1-10-6-8-22-15(10)12(3)17-13-5-7-20(16(13)21)14-9-11(2)18-19(14)4/h6,8-9,12-13,17H,5,7H2,1-4H3/t12-,13+/m1/s1
InChIKeyGIDFKTZUALRMEP-OLZOCXBDSA-N
MW318.45 g/mol
LogP2.55
Rot. Bonds4

About (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one

(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one (PubChem CID 97102106) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one
PubChem CID97102106
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one
SMILESCc1cc(N2CC[C@H](N[C@H](C)c3sccc3C)C2=O)n(C)n1
InChIInChI=1S/C16H22N4OS/c1-10-6-8-22-15(10)12(3)17-13-5-7-20(16(13)21)14-9-11(2)18-19(14)4/h6,8-9,12-13,17H,5,7H2,1-4H3/t12-,13+/m1/s1
InChIKeyGIDFKTZUALRMEP-OLZOCXBDSA-N
XLogP2.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 97102108
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(3R)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]pyrrolidin-2-one
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CID 91650703
6-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]pyridine-2-carboxylic acid
CID 122048334
1-(2,5-dimethylpyrazol-3-yl)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-2-one
CID 133325575
3-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
CID 133402560
(3R)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]pyrrolidin-2-one
CID 97102091
1-(2,5-dimethylpyrazol-3-yl)-3-[[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolidin-2-one
CID 126803055
(2S)-N-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-phenylpropane-1-sulfonamide
CID 129325928
1-(2,5-dimethylpyrazol-3-yl)-3-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]pyrrolidin-2-one
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N-[1-(3-methylthiophen-2-yl)ethyl]cyclopentanamine
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one (CID 97102106) is (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one is Cc1cc(N2CC[C@H](N[C@H](C)c3sccc3C)C2=O)n(C)n1.
What is the InChIKey of (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one?
The InChIKey is GIDFKTZUALRMEP-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-10-6-8-22-15(10)12(3)17-13-5-7-20(16(13)21)14-9-11(2)18-19(14)4/h6,8-9,12-13,17H,5,7H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one?
(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one has a molecular weight of 318.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[[(1R)-1-(3-methylthiophen-2-yl)ethyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 97102106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).