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

C14H13F2N9O — CID 168752040

IUPACN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESCn1cncc1Cn1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C14H13F2N9O/c1-24-7-17-3-8(24)6-25-13-9(4-19-25)18-5-11(21-13)20-10-2-12(23-22-10)26-14(15)16/h2-5,7,14H,6H2,1H3,(H2,20,21,22,23)
InChIKeyPUEYCKWMSYBGCJ-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.68
Rot. Bonds6

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

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 168752040) has the molecular formula C14H13F2N9O and a molecular weight of 361.32 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID168752040
Molecular FormulaC14H13F2N9O
Molecular Weight361.32 g/mol
Exact Mass361.12
IUPAC NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESCn1cncc1Cn1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C14H13F2N9O/c1-24-7-17-3-8(24)6-25-13-9(4-19-25)18-5-11(21-13)20-10-2-12(23-22-10)26-14(15)16/h2-5,7,14H,6H2,1H3,(H2,20,21,22,23)
InChIKeyPUEYCKWMSYBGCJ-UHFFFAOYSA-N
XLogP1.68
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.68
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-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine (CID 168752040) is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine is Cn1cncc1Cn1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21.
What is the InChIKey of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is PUEYCKWMSYBGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N9O/c1-24-7-17-3-8(24)6-25-13-9(4-19-25)18-5-11(21-13)20-10-2-12(23-22-10)26-14(15)16/h2-5,7,14H,6H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine?
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 361.32 g/mol, XLogP of 1.68, 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-[(3-methylimidazol-4-yl)methyl]pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 168752040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).