4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

C20H15ClF3N3O2 — CID 158540547

IUPAC4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(c2ccc(OCc3ccccc3C(F)(F)F)c(Cl)c2)c2cn[nH]c2N1
InChIInChI=1S/C20H15ClF3N3O2/c21-16-7-11(13-8-18(28)26-19-14(13)9-25-27-19)5-6-17(16)29-10-12-3-1-2-4-15(12)20(22,23)24/h1-7,9,13H,8,10H2,(H2,25,26,27,28)
InChIKeyHOLQCKANGDPGNB-UHFFFAOYSA-N
MW421.81 g/mol
LogP5.14
Rot. Bonds4

About 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 158540547) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID158540547
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(c2ccc(OCc3ccccc3C(F)(F)F)c(Cl)c2)c2cn[nH]c2N1
InChIInChI=1S/C20H15ClF3N3O2/c21-16-7-11(13-8-18(28)26-19-14(13)9-25-27-19)5-6-17(16)29-10-12-3-1-2-4-15(12)20(22,23)24/h1-7,9,13H,8,10H2,(H2,25,26,27,28)
InChIKeyHOLQCKANGDPGNB-UHFFFAOYSA-N
XLogP5.14
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.81
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 158540547) is 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is O=C1CC(c2ccc(OCc3ccccc3C(F)(F)F)c(Cl)c2)c2cn[nH]c2N1.
What is the InChIKey of 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HOLQCKANGDPGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c21-16-7-11(13-8-18(28)26-19-14(13)9-25-27-19)5-6-17(16)29-10-12-3-1-2-4-15(12)20(22,23)24/h1-7,9,13H,8,10H2,(H2,25,26,27,28).
What are the key properties of 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 421.81 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 158540547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).