6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one

C29H19F2N7O — CID 52914255

IUPAC6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2cn(Cc3ccc(-n4cccn4)cc3)c3c(F)ccc(F)c3c-2nn1-c1ccccc1-n1cccn1
InChIInChI=1S/C29H19F2N7O/c30-22-11-12-23(31)28-26(22)27-21(18-35(28)17-19-7-9-20(10-8-19)36-15-3-13-32-36)29(39)38(34-27)25-6-2-1-5-24(25)37-16-4-14-33-37/h1-16,18H,17H2
InChIKeyVWIMCERDHPEVQE-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.99
Rot. Bonds5

About 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one

6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one (PubChem CID 52914255) has the molecular formula C29H19F2N7O and a molecular weight of 519.52 g/mol. Its IUPAC name is 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one
PubChem CID52914255
Molecular FormulaC29H19F2N7O
Molecular Weight519.52 g/mol
Exact Mass519.16
IUPAC Name6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2cn(Cc3ccc(-n4cccn4)cc3)c3c(F)ccc(F)c3c-2nn1-c1ccccc1-n1cccn1
InChIInChI=1S/C29H19F2N7O/c30-22-11-12-23(31)28-26(22)27-21(18-35(28)17-19-7-9-20(10-8-19)36-15-3-13-32-36)29(39)38(34-27)25-6-2-1-5-24(25)37-16-4-14-33-37/h1-16,18H,17H2
InChIKeyVWIMCERDHPEVQE-UHFFFAOYSA-N
XLogP4.99
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one (CID 52914255) is 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one is O=c1c2cn(Cc3ccc(-n4cccn4)cc3)c3c(F)ccc(F)c3c-2nn1-c1ccccc1-n1cccn1.
What is the InChIKey of 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is VWIMCERDHPEVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N7O/c30-22-11-12-23(31)28-26(22)27-21(18-35(28)17-19-7-9-20(10-8-19)36-15-3-13-32-36)29(39)38(34-27)25-6-2-1-5-24(25)37-16-4-14-33-37/h1-16,18H,17H2.
What are the key properties of 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one?
6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 519.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-difluoro-2-(2-pyrazol-1-ylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 52914255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).