2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one

C23H20ClF2N3O4 — CID 46189853

IUPAC2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC1(O)CC(F)(F)C1
InChIInChI=1S/C23H20ClF2N3O4/c1-32-19-8-17(6-7-18(19)33-13-22(31)11-23(25,26)12-22)28-9-14-10-29(27-20(14)21(28)30)16-4-2-15(24)3-5-16/h2-8,10,31H,9,11-13H2,1H3
InChIKeyKQINGEPVUNEKPZ-UHFFFAOYSA-N
MW475.88 g/mol
LogP4.23
Rot. Bonds6

About 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one

2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 46189853) has the molecular formula C23H20ClF2N3O4 and a molecular weight of 475.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID46189853
Molecular FormulaC23H20ClF2N3O4
Molecular Weight475.88 g/mol
Exact Mass475.11
IUPAC Name2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC1(O)CC(F)(F)C1
InChIInChI=1S/C23H20ClF2N3O4/c1-32-19-8-17(6-7-18(19)33-13-22(31)11-23(25,26)12-22)28-9-14-10-29(27-20(14)21(28)30)16-4-2-15(24)3-5-16/h2-8,10,31H,9,11-13H2,1H3
InChIKeyKQINGEPVUNEKPZ-UHFFFAOYSA-N
XLogP4.23
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 46189853) is 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one is COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC1(O)CC(F)(F)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KQINGEPVUNEKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O4/c1-32-19-8-17(6-7-18(19)33-13-22(31)11-23(25,26)12-22)28-9-14-10-29(27-20(14)21(28)30)16-4-2-15(24)3-5-16/h2-8,10,31H,9,11-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 475.88 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 46189853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).