1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H21N3O4S — CID 120968882

IUPAC1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cnn(C)c1S(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H21N3O4S/c1-9-8-15-16(2)13(9)22(20,21)17-11-6-4-3-5-10(11)7-12(17)14(18)19/h8,10-12H,3-7H2,1-2H3,(H,18,19)
InChIKeyKQKWQAVWAOGBGI-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.13
Rot. Bonds3

About 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 120968882) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID120968882
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cnn(C)c1S(=O)(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C14H21N3O4S/c1-9-8-15-16(2)13(9)22(20,21)17-11-6-4-3-5-10(11)7-12(17)14(18)19/h8,10-12H,3-7H2,1-2H3,(H,18,19)
InChIKeyKQKWQAVWAOGBGI-UHFFFAOYSA-N
XLogP1.13
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3aS,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719335
(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719334
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60910818
1-(1,5-dimethylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43209912
1-(4-cyanophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75110467
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 176549386
(2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 70917177
1-(3,3-dimethylbutylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 104936971
(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424901
4-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 120968707
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 120968882) is 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cnn(C)c1S(=O)(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KQKWQAVWAOGBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9-8-15-16(2)13(9)22(20,21)17-11-6-4-3-5-10(11)7-12(17)14(18)19/h8,10-12H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpyrazol-5-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 120968882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).