3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine

C16H19F2N7O2 — CID 175872436

IUPAC3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@@H]([C@@H]1CCCOC1)n1nc(-c2cc(OC(F)F)n[nH]2)c2ncc(N)nc21
InChIInChI=1S/C16H19F2N7O2/c1-8(9-3-2-4-26-7-9)25-15-14(20-6-11(19)21-15)13(24-25)10-5-12(23-22-10)27-16(17)18/h5-6,8-9,16H,2-4,7H2,1H3,(H2,19,21)(H,22,23)/t8-,9+/m0/s1
InChIKeyHWLGZWNAMQAQQR-DTWKUNHWSA-N
MW379.37 g/mol
LogP2.39
Rot. Bonds5

About 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine

3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 175872436) has the molecular formula C16H19F2N7O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID175872436
Molecular FormulaC16H19F2N7O2
Molecular Weight379.37 g/mol
Exact Mass379.16
IUPAC Name3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@@H]([C@@H]1CCCOC1)n1nc(-c2cc(OC(F)F)n[nH]2)c2ncc(N)nc21
InChIInChI=1S/C16H19F2N7O2/c1-8(9-3-2-4-26-7-9)25-15-14(20-6-11(19)21-15)13(24-25)10-5-12(23-22-10)27-16(17)18/h5-6,8-9,16H,2-4,7H2,1H3,(H2,19,21)(H,22,23)/t8-,9+/m0/s1
InChIKeyHWLGZWNAMQAQQR-DTWKUNHWSA-N
XLogP2.39
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
CID 168752181
1-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
CID 171482764
3-N-(oxan-3-yl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80734659
(1S)-1-[(3R)-oxan-3-yl]ethanamine
CID 96637700
1-fluoro-1-(oxan-3-yl)propan-2-ol
CID 105431923
2-N-(oxan-3-yl)-6-propan-2-yloxypyridine-2,5-diamine
CID 63359972
3-amino-N-(oxan-3-yl)-1H-pyrazole-5-carboxamide
CID 64525648
3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;ethane;methanol;N-methyloxolan-3-amine
CID 162359229
8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine
CID 135181438
[3-(difluoromethoxy)-4-methoxyphenyl]-(oxan-3-yl)methanol
CID 107135528
bis(oxan-3-yl)methanamine
CID 107136437
(1R)-1-[3-[1-(oxolan-3-yl)ethyl]imidazol-4-yl]propan-1-amine
CID 104944059

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine (CID 175872436) is 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine is C[C@@H]([C@@H]1CCCOC1)n1nc(-c2cc(OC(F)F)n[nH]2)c2ncc(N)nc21.
What is the InChIKey of 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is HWLGZWNAMQAQQR-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H19F2N7O2/c1-8(9-3-2-4-26-7-9)25-15-14(20-6-11(19)21-15)13(24-25)10-5-12(23-22-10)27-16(17)18/h5-6,8-9,16H,2-4,7H2,1H3,(H2,19,21)(H,22,23)/t8-,9+/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 379.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 175872436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).