3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid

C17H22N4O3S — CID 124751915

IUPAC3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
SMILESCc1cc(C)n([C@@H]2CCN(CCC(=O)Nc3ccsc3C(=O)O)C2)n1
InChIInChI=1S/C17H22N4O3S/c1-11-9-12(2)21(19-11)13-3-6-20(10-13)7-4-15(22)18-14-5-8-25-16(14)17(23)24/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H,18,22)(H,23,24)/t13-/m1/s1
InChIKeyHZBFEJLPTJQLFV-CYBMUJFWSA-N
MW362.46 g/mol
LogP2.54
Rot. Bonds6

About 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid

3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid (PubChem CID 124751915) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
PubChem CID124751915
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
SMILESCc1cc(C)n([C@@H]2CCN(CCC(=O)Nc3ccsc3C(=O)O)C2)n1
InChIInChI=1S/C17H22N4O3S/c1-11-9-12(2)21(19-11)13-3-6-20(10-13)7-4-15(22)18-14-5-8-25-16(14)17(23)24/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H,18,22)(H,23,24)/t13-/m1/s1
InChIKeyHZBFEJLPTJQLFV-CYBMUJFWSA-N
XLogP2.54
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 124847400
N-(2,3-dihydro-1H-inden-5-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanamide
CID 91841564
3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 50958038
2-[[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 124758316
N-(3,5-dimethoxyphenyl)-2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetamide
CID 95129086
2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 95141116
3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazole
CID 50978885
N-(3-fluoro-2-methylphenyl)-3-(3-indazol-1-ylpyrrolidin-1-yl)propanamide
CID 166206651
3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid
CID 91836203
3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
CID 124846716
N-[2-[(1R)-1-cyclopropylethyl]pyrazol-3-yl]-2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]acetamide
CID 98157374
3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid
CID 43358194

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid (CID 124751915) is 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid is Cc1cc(C)n([C@@H]2CCN(CCC(=O)Nc3ccsc3C(=O)O)C2)n1.
What is the InChIKey of 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is HZBFEJLPTJQLFV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11-9-12(2)21(19-11)13-3-6-20(10-13)7-4-15(22)18-14-5-8-25-16(14)17(23)24/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H,18,22)(H,23,24)/t13-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 362.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 124751915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).