3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone

C13H20N4O — CID 64524820

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone
SMILESNc1cc(C(=O)N2CCCC3CCCCC32)[nH]n1
InChIInChI=1S/C13H20N4O/c14-12-8-10(15-16-12)13(18)17-7-3-5-9-4-1-2-6-11(9)17/h8-9,11H,1-7H2,(H3,14,15,16)
InChIKeyCEOUPGSFASALPV-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.79
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone (PubChem CID 64524820) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone
PubChem CID64524820
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone
SMILESNc1cc(C(=O)N2CCCC3CCCCC32)[nH]n1
InChIInChI=1S/C13H20N4O/c14-12-8-10(15-16-12)13(18)17-7-3-5-9-4-1-2-6-11(9)17/h8-9,11H,1-7H2,(H3,14,15,16)
InChIKeyCEOUPGSFASALPV-UHFFFAOYSA-N
XLogP1.79
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 51939239
(3-amino-1H-pyrazol-5-yl)-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 64524062
(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
(4-bromo-1H-pyrrol-2-yl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47268425
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone
CID 82750781
(6-amino-5-chloro-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62160898
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
(6-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone;hydrochloride
CID 119999048
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-aminopyrazin-2-yl)methanone
CID 113381911
(2-cyclopentylpyrrolidin-1-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 87042859
(3-amino-1H-pyrazol-5-yl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 64526017
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone
CID 102727645

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone (CID 64524820) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone is Nc1cc(C(=O)N2CCCC3CCCCC32)[nH]n1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone?
The InChIKey is CEOUPGSFASALPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c14-12-8-10(15-16-12)13(18)17-7-3-5-9-4-1-2-6-11(9)17/h8-9,11H,1-7H2,(H3,14,15,16).
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 64524820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).