(2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile

C17H19N3O2S — CID 98361335

IUPAC(2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile
SMILESCc1ccc(C(=O)[C@H](C#N)C(=O)CCc2c(C)nn(C)c2C)s1
InChIInChI=1S/C17H19N3O2S/c1-10-5-8-16(23-10)17(22)14(9-18)15(21)7-6-13-11(2)19-20(4)12(13)3/h5,8,14H,6-7H2,1-4H3/t14-/m1/s1
InChIKeyLMCBAEYPPLGFPL-CQSZACIVSA-N
MW329.43 g/mol
LogP2.93
Rot. Bonds6

About (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile

(2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile (PubChem CID 98361335) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile.

Molecular Properties

Compound Name(2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile
PubChem CID98361335
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile
SMILESCc1ccc(C(=O)[C@H](C#N)C(=O)CCc2c(C)nn(C)c2C)s1
InChIInChI=1S/C17H19N3O2S/c1-10-5-8-16(23-10)17(22)14(9-18)15(21)7-6-13-11(2)19-20(4)12(13)3/h5,8,14H,6-7H2,1-4H3/t14-/m1/s1
InChIKeyLMCBAEYPPLGFPL-CQSZACIVSA-N
XLogP2.93
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105111587
5-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 30698931
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51334690
N-(3-methylbutan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 47141857
2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 78832286
1-(2,3-dihydrofuran-5-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 102652873
1-(4-methyl-3-pyridinyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 105113394
N-[(2S)-butan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532619
N-[(2R)-2-hydroxypropyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 83031321
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473187
N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 52500131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile?
The IUPAC name of (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile (CID 98361335) is (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile.
What is the SMILES notation for (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile?
The canonical SMILES for (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile is Cc1ccc(C(=O)[C@H](C#N)C(=O)CCc2c(C)nn(C)c2C)s1.
What is the InChIKey of (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile?
The InChIKey is LMCBAEYPPLGFPL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10-5-8-16(23-10)17(22)14(9-18)15(21)7-6-13-11(2)19-20(4)12(13)3/h5,8,14H,6-7H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile?
(2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile has a molecular weight of 329.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-methylthiophene-2-carbonyl)-3-oxo-5-(1,3,5-trimethylpyrazol-4-yl)pentanenitrile is sourced from PubChem (CID 98361335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).