(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H21N3O3 — CID 98886755

IUPAC(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)n(C)n1
InChIInChI=1S/C15H21N3O3/c1-9-7-12(17(2)16-9)14(19)18-11-6-4-3-5-10(11)8-13(18)15(20)21/h7,10-11,13H,3-6,8H2,1-2H3,(H,20,21)/t10-,11+,13+/m1/s1
InChIKeyNZYVDIYJFRFMQN-MDZLAQPJSA-N
MW291.35 g/mol
LogP1.59
Rot. Bonds2

About (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 98886755) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID98886755
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)n(C)n1
InChIInChI=1S/C15H21N3O3/c1-9-7-12(17(2)16-9)14(19)18-11-6-4-3-5-10(11)8-13(18)15(20)21/h7,10-11,13H,3-6,8H2,1-2H3,(H,20,21)/t10-,11+,13+/m1/s1
InChIKeyNZYVDIYJFRFMQN-MDZLAQPJSA-N
XLogP1.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(1,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169319
1-(3-methylimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103510397
(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124725897
(2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124818029
1-(1,5-dimethylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43209912
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169069
1-(2-methylquinoline-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136919
(2S,3aR,7aS)-1-(4-methylthiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98886910
1-(2-fluoro-4-methylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169139
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 98886755) is (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cc(C(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)n(C)n1.
What is the InChIKey of (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NZYVDIYJFRFMQN-MDZLAQPJSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-7-12(17(2)16-9)14(19)18-11-6-4-3-5-10(11)8-13(18)15(20)21/h7,10-11,13H,3-6,8H2,1-2H3,(H,20,21)/t10-,11+,13+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 98886755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).