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

C18H25N3O3 — CID 124701207

IUPAC(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-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)c1ccn(C2CCCC2)n1
InChIInChI=1S/C18H25N3O3/c22-17(14-9-10-20(19-14)13-6-2-3-7-13)21-15-8-4-1-5-12(15)11-16(21)18(23)24/h9-10,12-13,15-16H,1-8,11H2,(H,23,24)/t12-,15-,16-/m0/s1
InChIKeyYAIPKCSBBKDAEF-RCBQFDQVSA-N
MW331.42 g/mol
LogP2.86
Rot. Bonds3

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

(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124701207) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124701207
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-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)c1ccn(C2CCCC2)n1
InChIInChI=1S/C18H25N3O3/c22-17(14-9-10-20(19-14)13-6-2-3-7-13)21-15-8-4-1-5-12(15)11-16(21)18(23)24/h9-10,12-13,15-16H,1-8,11H2,(H,23,24)/t12-,15-,16-/m0/s1
InChIKeyYAIPKCSBBKDAEF-RCBQFDQVSA-N
XLogP2.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
(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-(1,5-Dimethylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43209912
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
2-Cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetic acid
CID 54901634
4-[(2-Methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 54921251
8-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56900115
3-[1-(2-Methylpyrazole-3-carbonyl)piperidin-3-yl]propanoic acid
CID 61706708
1-(2,5-Dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 64667695
2-[1-[Methyl-(2-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid
CID 65242679

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124701207) is (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-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)c1ccn(C2CCCC2)n1.
What is the InChIKey of (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YAIPKCSBBKDAEF-RCBQFDQVSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-17(14-9-10-20(19-14)13-6-2-3-7-13)21-15-8-4-1-5-12(15)11-16(21)18(23)24/h9-10,12-13,15-16H,1-8,11H2,(H,23,24)/t12-,15-,16-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124701207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).