2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone

C14H22N4O — CID 167905887

IUPAC2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESN[C@@H]1CCC[C@H]1CC(=O)N1CCCc2[nH]ncc2C1
InChIInChI=1S/C14H22N4O/c15-12-4-1-3-10(12)7-14(19)18-6-2-5-13-11(9-18)8-16-17-13/h8,10,12H,1-7,9,15H2,(H,16,17)/t10-,12+/m0/s1
InChIKeyXSOPZNSFBAKHAY-CMPLNLGQSA-N
MW262.36 g/mol
LogP1.20
Rot. Bonds2

About 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone

2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone (PubChem CID 167905887) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone
PubChem CID167905887
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone
SMILESN[C@@H]1CCC[C@H]1CC(=O)N1CCCc2[nH]ncc2C1
InChIInChI=1S/C14H22N4O/c15-12-4-1-3-10(12)7-14(19)18-6-2-5-13-11(9-18)8-16-17-13/h8,10,12H,1-7,9,15H2,(H,16,17)/t10-,12+/m0/s1
InChIKeyXSOPZNSFBAKHAY-CMPLNLGQSA-N
XLogP1.20
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 100574207
3-chloro-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one
CID 130722957
cyclopropyl(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 130872132
3-[(2R)-4-methylpentan-2-yl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 97050780
1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxamide
CID 130658981
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylbutan-1-one
CID 130641997
2-[(3R)-4-ethylsulfonylmorpholin-3-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 95872537
8-methyl-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 86859766
(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 96556590
2-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
CID 142249158
[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-1-bicyclo[2.2.2]octanyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 166234515
trifluoromethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 153306399

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone?
The IUPAC name of 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone (CID 167905887) is 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone.
What is the SMILES notation for 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone is N[C@@H]1CCC[C@H]1CC(=O)N1CCCc2[nH]ncc2C1.
What is the InChIKey of 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone?
The InChIKey is XSOPZNSFBAKHAY-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H22N4O/c15-12-4-1-3-10(12)7-14(19)18-6-2-5-13-11(9-18)8-16-17-13/h8,10,12H,1-7,9,15H2,(H,16,17)/t10-,12+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone?
2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone has a molecular weight of 262.36 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone is sourced from PubChem (CID 167905887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).