6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one

6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one (PubChem CID 137154937) has the molecular formula C71H68ClF7N14O9 and a molecular weight of 1429.85 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name	6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
PubChem CID	137154937
Molecular Formula	C71H68ClF7N14O9
Molecular Weight	1429.85 g/mol
Exact Mass	1428.49
IUPAC Name	6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one
SMILES	O=C1CC(Cc2ccccc2OC(F)(F)F)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)c(Cl)c2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2cccc(F)c2F)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2F)nc2c1cnn2C1CCOCC1
InChI	InChI=1S/C20H19F3N2O3.C17H16ClFN4O2.C17H16F2N4O2.C17H17FN4O2/c21-20(22,23)28-18-4-2-1-3-13(18)11-14-12-17(26)16-5-8-25(19(16)24-14)15-6-9-27-10-7-15;18-13-7-10(1-2-14(13)19)8-15-21-16-12(17(24)22-15)9-20-23(16)11-3-5-25-6-4-11;18-13-3-1-2-10(15(13)19)8-14-21-16-12(17(24)22-14)9-20-23(16)11-4-6-25-7-5-11;18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12/h1-5,8,15H,6-7,9-12H2;1-2,7,9,11H,3-6,8H2,(H,21,22,24);1-3,9,11H,4-8H2,(H,21,22,24);1-4,10,12H,5-9H2,(H,20,21,23)
InChIKey	LGKJRDIQGSRSGI-UHFFFAOYSA-N
XLogP	12.04
TPSA	271.22 Å²
H-Bond Donors	3
H-Bond Acceptors	20
Rotatable Bonds	13
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.85
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Analyze 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?

The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one (CID 137154937) is 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one.

What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?

The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one is O=C1CC(Cc2ccccc2OC(F)(F)F)=Nc2c1ccn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)c(Cl)c2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2cccc(F)c2F)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2F)nc2c1cnn2C1CCOCC1.

What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?

The InChIKey is LGKJRDIQGSRSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3.C17H16ClFN4O2.C17H16F2N4O2.C17H17FN4O2/c21-20(22,23)28-18-4-2-1-3-13(18)11-14-12-17(26)16-5-8-25(19(16)24-14)15-6-9-27-10-7-15;18-13-7-10(1-2-14(13)19)8-15-21-16-12(17(24)22-15)9-20-23(16)11-3-5-25-6-4-11;18-13-3-1-2-10(15(13)19)8-14-21-16-12(17(24)22-14)9-20-23(16)11-4-6-25-7-5-11;18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12/h1-5,8,15H,6-7,9-12H2;1-2,7,9,11H,3-6,8H2,(H,21,22,24);1-3,9,11H,4-8H2,(H,21,22,24);1-4,10,12H,5-9H2,(H,20,21,23).

What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one?

Where does this data come from?

All data for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2,3-difluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[2,3-b]pyridin-4-one is sourced from PubChem (CID 137154937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).