6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one

C22H21F2N5O2 — CID 25126301

IUPAC6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESCOc1ccc(-n2[nH]c3c(cnc4c(F)c(N5CCN(C)CC5)c(F)cc43)c2=O)cc1
InChIInChI=1S/C22H21F2N5O2/c1-27-7-9-28(10-8-27)21-17(23)11-15-19-16(12-25-20(15)18(21)24)22(30)29(26-19)13-3-5-14(31-2)6-4-13/h3-6,11-12,26H,7-10H2,1-2H3
InChIKeyLFBUPYDBKFNQFL-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.91
Rot. Bonds3

About 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one

6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 25126301) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one
PubChem CID25126301
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESCOc1ccc(-n2[nH]c3c(cnc4c(F)c(N5CCN(C)CC5)c(F)cc43)c2=O)cc1
InChIInChI=1S/C22H21F2N5O2/c1-27-7-9-28(10-8-27)21-17(23)11-15-19-16(12-25-20(15)18(21)24)22(30)29(26-19)13-3-5-14(31-2)6-4-13/h3-6,11-12,26H,7-10H2,1-2H3
InChIKeyLFBUPYDBKFNQFL-UHFFFAOYSA-N
XLogP2.91
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one (CID 25126301) is 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one is COc1ccc(-n2[nH]c3c(cnc4c(F)c(N5CCN(C)CC5)c(F)cc43)c2=O)cc1.
What is the InChIKey of 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is LFBUPYDBKFNQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-27-7-9-28(10-8-27)21-17(23)11-15-19-16(12-25-20(15)18(21)24)22(30)29(26-19)13-3-5-14(31-2)6-4-13/h3-6,11-12,26H,7-10H2,1-2H3.
What are the key properties of 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one?
6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 425.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-2-(4-methoxyphenyl)-7-(4-methylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 25126301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).