1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C14H19N3O3 — CID 66471488

IUPAC1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)c1ccn[nH]1
InChIInChI=1S/C14H19N3O3/c18-13(10-7-8-15-16-10)17-11-4-2-1-3-9(11)5-6-12(17)14(19)20/h7-9,11-12H,1-6H2,(H,15,16)(H,19,20)
InChIKeyAKUPTTXBZZJQEL-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.66
Rot. Bonds2

About 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66471488) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66471488
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)c1ccn[nH]1
InChIInChI=1S/C14H19N3O3/c18-13(10-7-8-15-16-10)17-11-4-2-1-3-9(11)5-6-12(17)14(19)20/h7-9,11-12H,1-6H2,(H,15,16)(H,19,20)
InChIKeyAKUPTTXBZZJQEL-UHFFFAOYSA-N
XLogP1.66
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471079
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471886
1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 80640695
2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890418
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95332333
1-(3-hydroxypyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60924383
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1H-pyrazol-5-yl)methanone
CID 63080847
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
(2S,3aS,7aS)-1-(1H-indazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129415426
(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129430578
[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79544381

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66471488) is 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1C(=O)c1ccn[nH]1.
What is the InChIKey of 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is AKUPTTXBZZJQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-13(10-7-8-15-16-10)17-11-4-2-1-3-9(11)5-6-12(17)14(19)20/h7-9,11-12H,1-6H2,(H,15,16)(H,19,20).
What are the key properties of 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66471488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).