2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C21H18F3N5O — CID 59540599

IUPAC2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(-c4cc(C(F)(F)F)[nH]n4)c3)nc12
InChIInChI=1S/C21H18F3N5O/c1-20(2,3)18(30)13-9-25-19-17(13)27-15(10-26-19)12-6-4-5-11(7-12)14-8-16(29-28-14)21(22,23)24/h4-10H,1-3H3,(H,25,26)(H,28,29)
InChIKeyCNMJBSMJYLQIAA-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.26
Rot. Bonds3

About 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59540599) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID59540599
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(-c4cc(C(F)(F)F)[nH]n4)c3)nc12
InChIInChI=1S/C21H18F3N5O/c1-20(2,3)18(30)13-9-25-19-17(13)27-15(10-26-19)12-6-4-5-11(7-12)14-8-16(29-28-14)21(22,23)24/h4-10H,1-3H3,(H,25,26)(H,28,29)
InChIKeyCNMJBSMJYLQIAA-UHFFFAOYSA-N
XLogP5.26
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59540599) is 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(-c4cc(C(F)(F)F)[nH]n4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is CNMJBSMJYLQIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-20(2,3)18(30)13-9-25-19-17(13)27-15(10-26-19)12-6-4-5-11(7-12)14-8-16(29-28-14)21(22,23)24/h4-10H,1-3H3,(H,25,26)(H,28,29).
What are the key properties of 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 413.40 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59540599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).