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

C12H18N4O — CID 82750781

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone
SMILESNc1[nH]ncc1C(=O)N1CCC2CCCCC21
InChIInChI=1S/C12H18N4O/c13-11-9(7-14-15-11)12(17)16-6-5-8-3-1-2-4-10(8)16/h7-8,10H,1-6H2,(H3,13,14,15)
InChIKeyDKADBYYDCDGPKK-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.40
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone (PubChem CID 82750781) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone
PubChem CID82750781
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone
SMILESNc1[nH]ncc1C(=O)N1CCC2CCCCC21
InChIInChI=1S/C12H18N4O/c13-11-9(7-14-15-11)12(17)16-6-5-8-3-1-2-4-10(8)16/h7-8,10H,1-6H2,(H3,13,14,15)
InChIKeyDKADBYYDCDGPKK-UHFFFAOYSA-N
XLogP1.40
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-amino-1H-pyrazol-4-yl)-cycloheptylmethanone
CID 82932269
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-chloro-3-pyridinyl)methanone
CID 82747550
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
CID 82747718
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone
CID 64524820
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670
(4-amino-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 81242396
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
CID 82753533
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone
CID 82752072
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone
CID 103543333
(5-amino-1H-pyrazol-4-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62932404
(5-amino-1H-pyrazol-4-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885522

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone (CID 82750781) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone is Nc1[nH]ncc1C(=O)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone?
The InChIKey is DKADBYYDCDGPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c13-11-9(7-14-15-11)12(17)16-6-5-8-3-1-2-4-10(8)16/h7-8,10H,1-6H2,(H3,13,14,15).
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 82750781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).