2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one

C26H20FN5OS — CID 90377305

IUPAC2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one
SMILESCC1(n2nc3c4ccccc4n(Cc4ccc(-c5cscn5)cc4)nc-3c2=O)CC=CC=C1F
InChIInChI=1S/C26H20FN5OS/c1-26(13-5-4-8-22(26)27)32-25(33)24-23(30-32)19-6-2-3-7-21(19)31(29-24)14-17-9-11-18(12-10-17)20-15-34-16-28-20/h2-12,15-16H,13-14H2,1H3
InChIKeyBETWHVLXPKENNZ-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.40
Rot. Bonds4

About 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one

2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one (PubChem CID 90377305) has the molecular formula C26H20FN5OS and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one.

Molecular Properties

Compound Name2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one
PubChem CID90377305
Molecular FormulaC26H20FN5OS
Molecular Weight469.55 g/mol
Exact Mass469.14
IUPAC Name2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one
SMILESCC1(n2nc3c4ccccc4n(Cc4ccc(-c5cscn5)cc4)nc-3c2=O)CC=CC=C1F
InChIInChI=1S/C26H20FN5OS/c1-26(13-5-4-8-22(26)27)32-25(33)24-23(30-32)19-6-2-3-7-21(19)31(29-24)14-17-9-11-18(12-10-17)20-15-34-16-28-20/h2-12,15-16H,13-14H2,1H3
InChIKeyBETWHVLXPKENNZ-UHFFFAOYSA-N
XLogP5.40
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one?
The IUPAC name of 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one (CID 90377305) is 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one.
What is the SMILES notation for 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one?
The canonical SMILES for 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one is CC1(n2nc3c4ccccc4n(Cc4ccc(-c5cscn5)cc4)nc-3c2=O)CC=CC=C1F.
What is the InChIKey of 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one?
The InChIKey is BETWHVLXPKENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5OS/c1-26(13-5-4-8-22(26)27)32-25(33)24-23(30-32)19-6-2-3-7-21(19)31(29-24)14-17-9-11-18(12-10-17)20-15-34-16-28-20/h2-12,15-16H,13-14H2,1H3.
What are the key properties of 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one?
2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one has a molecular weight of 469.55 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrazolo[4,3-c]cinnolin-3-one is sourced from PubChem (CID 90377305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).