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

C14H19N3O3 — CID 28790737

IUPAC(2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-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)Cn1cccn1
InChIInChI=1S/C14H19N3O3/c18-13(9-16-7-3-6-15-16)17-11-5-2-1-4-10(11)8-12(17)14(19)20/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,19,20)/t10-,11+,12+/m1/s1
InChIKeyIYXPHCMVVROUIM-WOPDTQHZSA-N
MW277.32 g/mol
LogP1.13
Rot. Bonds3

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

(2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 28790737) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID28790737
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-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)Cn1cccn1
InChIInChI=1S/C14H19N3O3/c18-13(9-16-7-3-6-15-16)17-11-5-2-1-4-10(11)8-12(17)14(19)20/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,19,20)/t10-,11+,12+/m1/s1
InChIKeyIYXPHCMVVROUIM-WOPDTQHZSA-N
XLogP1.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(2S,3aS,7aS)-1-(3-pyrazol-1-ylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 28790715
(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
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
1-(2-Methylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43664812
4-[2-(1H-pyrazol-1-yl)propanamido]cyclohexane-1-carboxylic acid
CID 54595154
2-Cyclohexyl-2-[(2-pyrazol-1-ylacetyl)amino]acetic acid
CID 54902051

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 28790737) is (2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-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)Cn1cccn1.
What is the InChIKey of (2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is IYXPHCMVVROUIM-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-13(9-16-7-3-6-15-16)17-11-5-2-1-4-10(11)8-12(17)14(19)20/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,19,20)/t10-,11+,12+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-(2-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.13, 3 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-pyrazol-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 28790737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).