(2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H21N3O3 — CID 28790715

IUPAC(2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCn1cccn1
InChIInChI=1S/C15H21N3O3/c19-14(6-9-17-8-3-7-16-17)18-12-5-2-1-4-11(12)10-13(18)15(20)21/h3,7-8,11-13H,1-2,4-6,9-10H2,(H,20,21)/t11-,12-,13-/m0/s1
InChIKeyQYGVLGOHNSCOKR-AVGNSLFASA-N
MW291.35 g/mol
LogP1.52
Rot. Bonds4

About (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 28790715) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID28790715
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCn1cccn1
InChIInChI=1S/C15H21N3O3/c19-14(6-9-17-8-3-7-16-17)18-12-5-2-1-4-11(12)10-13(18)15(20)21/h3,7-8,11-13H,1-2,4-6,9-10H2,(H,20,21)/t11-,12-,13-/m0/s1
InChIKeyQYGVLGOHNSCOKR-AVGNSLFASA-N
XLogP1.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 131962010
1-[1-(3,3,3-Trifluoropropyl)pyrazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 121931334
cis-4-Pyrazol-1-yl-cyclohexanecarboxylic acid
CID 57516977
(2S,3aR,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 28790721
(2S,3aS,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 28790733
(2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 28790737
1-(1-Methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43208983
1-(2-Pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43211218
1-(3-Pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43211220
1-(2-Pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43211222
Methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508
4-[2-(1H-pyrazol-1-yl)propanamido]cyclohexane-1-carboxylic acid
CID 54595154

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 28790715) is (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCn1cccn1.
What is the InChIKey of (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QYGVLGOHNSCOKR-AVGNSLFASA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(6-9-17-8-3-7-16-17)18-12-5-2-1-4-11(12)10-13(18)15(20)21/h3,7-8,11-13H,1-2,4-6,9-10H2,(H,20,21)/t11-,12-,13-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 28790715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).