1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline

C25H20FN3O2 — CID 11429874

IUPAC1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline
SMILESCOc1cc2c(-c3ccc(F)cc3)nc3n[nH]c(Cc4ccccc4)c3c2cc1OC
InChIInChI=1S/C25H20FN3O2/c1-30-21-13-18-19(14-22(21)31-2)24(16-8-10-17(26)11-9-16)27-25-23(18)20(28-29-25)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,27,28,29)
InChIKeyNFPOEVPEMQAVSH-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.53
Rot. Bonds5

About 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline

1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline (PubChem CID 11429874) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline.

Molecular Properties

Compound Name1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline
PubChem CID11429874
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline
SMILESCOc1cc2c(-c3ccc(F)cc3)nc3n[nH]c(Cc4ccccc4)c3c2cc1OC
InChIInChI=1S/C25H20FN3O2/c1-30-21-13-18-19(14-22(21)31-2)24(16-8-10-17(26)11-9-16)27-25-23(18)20(28-29-25)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,27,28,29)
InChIKeyNFPOEVPEMQAVSH-UHFFFAOYSA-N
XLogP5.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
CID 135436677
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-1-phenyl-2H-pyrazolo[3,4-c]isoquinoline
CID 1023805
5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 160817714
5-benzyl-4-(4-methoxyphenyl)-1H-pyrazol-3-amine
CID 6456520
4-(7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-ethoxyphenol
CID 135436649
1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline
CID 2230110
2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 171988162
2-(4-fluorophenyl)-6,7-dimethoxy-4-methylquinoline
CID 102444237
4-(4-fluorophenyl)-5-(2,4,5-trimethoxyphenyl)-2H-triazole
CID 59430202
4-(8,9-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-fluorophenol
CID 135502678
5-benzyl-4,6-bis(4-fluorophenyl)pyrimidin-2-amine
CID 139449779
4-(3,4-dimethoxyphenyl)-3-phenyl-N-(2-phenylethyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxamide
CID 6625236

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline?
The IUPAC name of 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline (CID 11429874) is 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline.
What is the SMILES notation for 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline?
The canonical SMILES for 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline is COc1cc2c(-c3ccc(F)cc3)nc3n[nH]c(Cc4ccccc4)c3c2cc1OC.
What is the InChIKey of 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline?
The InChIKey is NFPOEVPEMQAVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-30-21-13-18-19(14-22(21)31-2)24(16-8-10-17(26)11-9-16)27-25-23(18)20(28-29-25)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,27,28,29).
What are the key properties of 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline?
1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline has a molecular weight of 413.45 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline is sourced from PubChem (CID 11429874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).