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

C14H22N4O — CID 82746672

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCC3CCCCC32)c1N
InChIInChI=1S/C14H22N4O/c1-9-12(15)13(17(2)16-9)14(19)18-8-7-10-5-3-4-6-11(10)18/h10-11H,3-8,15H2,1-2H3
InChIKeyWGOHPJQIISVSRB-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.72
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone (PubChem CID 82746672) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone
PubChem CID82746672
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCC3CCCCC32)c1N
InChIInChI=1S/C14H22N4O/c1-9-12(15)13(17(2)16-9)14(19)18-8-7-10-5-3-4-6-11(10)18/h10-11H,3-8,15H2,1-2H3
InChIKeyWGOHPJQIISVSRB-UHFFFAOYSA-N
XLogP1.72
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone
CID 66123826
4-amino-N-cyclohexyl-N-ethyl-1,3-dimethylpyrazole-5-carboxamide
CID 66119870
(4-amino-1,3-dimethylpyrazol-5-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 66125351
(4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
CID 66125758
(4-amino-1,3-dimethylpyrazol-5-yl)-(3-methylmorpholin-4-yl)methanone
CID 66122598
(4-amino-1,3-dimethylpyrazol-5-yl)-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 66122826
1-(4-amino-1,3-dimethylpyrazole-5-carbonyl)-6-methylpiperidine-3-carboxamide
CID 66123407
4-amino-N-(cyclohexylmethyl)-N-cyclopropyl-1,3-dimethylpyrazole-5-carboxamide
CID 66125149
(4-amino-1,3-dimethylpyrazol-5-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79189036
(4-amino-1,3-dimethylpyrazol-5-yl)-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 66123020
(4-amino-1,3-dimethylpyrazol-5-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 66124763
4-(4-amino-1,3-dimethylpyrazole-5-carbonyl)morpholine-3-carboxamide
CID 83094033

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone (CID 82746672) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone is Cc1nn(C)c(C(=O)N2CCC3CCCCC32)c1N.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone?
The InChIKey is WGOHPJQIISVSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-9-12(15)13(17(2)16-9)14(19)18-8-7-10-5-3-4-6-11(10)18/h10-11H,3-8,15H2,1-2H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone is sourced from PubChem (CID 82746672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).