4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C18H13F4N3O2 — CID 135634535

IUPAC4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(c2cc(C(F)(F)F)ccc2F)c2cnn(Cc3ccco3)c2N1
InChIInChI=1S/C18H13F4N3O2/c19-15-4-3-10(18(20,21)22)6-13(15)12-7-16(26)24-17-14(12)8-23-25(17)9-11-2-1-5-27-11/h1-6,8,12H,7,9H2,(H,24,26)
InChIKeyMQTYFHJEDLFSGE-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.16
Rot. Bonds3

About 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135634535) has the molecular formula C18H13F4N3O2 and a molecular weight of 379.31 g/mol. Its IUPAC name is 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135634535
Molecular FormulaC18H13F4N3O2
Molecular Weight379.31 g/mol
Exact Mass379.09
IUPAC Name4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(c2cc(C(F)(F)F)ccc2F)c2cnn(Cc3ccco3)c2N1
InChIInChI=1S/C18H13F4N3O2/c19-15-4-3-10(18(20,21)22)6-13(15)12-7-16(26)24-17-14(12)8-23-25(17)9-11-2-1-5-27-11/h1-6,8,12H,7,9H2,(H,24,26)
InChIKeyMQTYFHJEDLFSGE-UHFFFAOYSA-N
XLogP4.16
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135634535) is 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1CC(c2cc(C(F)(F)F)ccc2F)c2cnn(Cc3ccco3)c2N1.
What is the InChIKey of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is MQTYFHJEDLFSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2/c19-15-4-3-10(18(20,21)22)6-13(15)12-7-16(26)24-17-14(12)8-23-25(17)9-11-2-1-5-27-11/h1-6,8,12H,7,9H2,(H,24,26).
What are the key properties of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 379.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135634535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).