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

C14H12F2N8OS — CID 168752077

IUPACN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@@H](c1cncs1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C14H12F2N8OS/c1-7(9-4-17-6-26-9)24-13-8(3-19-24)18-5-11(21-13)20-10-2-12(23-22-10)25-14(15)16/h2-7,14H,1H3,(H2,20,21,22,23)/t7-/m0/s1
InChIKeyXBPHRVOXSVJHLT-ZETCQYMHSA-N
MW378.37 g/mol
LogP2.96
Rot. Bonds6

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

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 168752077) has the molecular formula C14H12F2N8OS and a molecular weight of 378.37 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID168752077
Molecular FormulaC14H12F2N8OS
Molecular Weight378.37 g/mol
Exact Mass378.08
IUPAC NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@@H](c1cncs1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C14H12F2N8OS/c1-7(9-4-17-6-26-9)24-13-8(3-19-24)18-5-11(21-13)20-10-2-12(23-22-10)25-14(15)16/h2-7,14H,1H3,(H2,20,21,22,23)/t7-/m0/s1
InChIKeyXBPHRVOXSVJHLT-ZETCQYMHSA-N
XLogP2.96
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine (CID 168752077) is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine is C[C@@H](c1cncs1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21.
What is the InChIKey of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is XBPHRVOXSVJHLT-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12F2N8OS/c1-7(9-4-17-6-26-9)24-13-8(3-19-24)18-5-11(21-13)20-10-2-12(23-22-10)25-14(15)16/h2-7,14H,1H3,(H2,20,21,22,23)/t7-/m0/s1.
What are the key properties of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 378.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 168752077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).