3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine

C16H13FN6 — CID 134808822

IUPAC3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine
SMILESCc1cc(F)ccc1-c1[nH]nc2ncc(-c3cnn(C)c3)nc12
InChIInChI=1S/C16H13FN6/c1-9-5-11(17)3-4-12(9)14-15-16(22-21-14)18-7-13(20-15)10-6-19-23(2)8-10/h3-8H,1-2H3,(H,18,21,22)
InChIKeyPSFBMILAZUKFKV-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.87
Rot. Bonds2

About 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine

3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 134808822) has the molecular formula C16H13FN6 and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine
PubChem CID134808822
Molecular FormulaC16H13FN6
Molecular Weight308.32 g/mol
Exact Mass308.12
IUPAC Name3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine
SMILESCc1cc(F)ccc1-c1[nH]nc2ncc(-c3cnn(C)c3)nc12
InChIInChI=1S/C16H13FN6/c1-9-5-11(17)3-4-12(9)14-15-16(22-21-14)18-7-13(20-15)10-6-19-23(2)8-10/h3-8H,1-2H3,(H,18,21,22)
InChIKeyPSFBMILAZUKFKV-UHFFFAOYSA-N
XLogP2.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine (CID 134808822) is 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine is Cc1cc(F)ccc1-c1[nH]nc2ncc(-c3cnn(C)c3)nc12.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine?
The InChIKey is PSFBMILAZUKFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6/c1-9-5-11(17)3-4-12(9)14-15-16(22-21-14)18-7-13(20-15)10-6-19-23(2)8-10/h3-8H,1-2H3,(H,18,21,22).
What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine?
3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 308.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134808822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).