[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid

C21H29FN6O5S — CID 135241622

IUPAC[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1CCC(N(C)C(=O)O)N2
InChIInChI=1S/C21H29FN6O5S/c1-11(2)14-8-13(22)9-15(12(3)4)19(14)24-20(29)26-34(32,33)17-10-23-28-16(17)6-7-18(25-28)27(5)21(30)31/h8-12,18,25H,6-7H2,1-5H3,(H,30,31)(H2,24,26,29)
InChIKeyZJGLICNZJWVWTA-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.20
Rot. Bonds6

About [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid

[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid (PubChem CID 135241622) has the molecular formula C21H29FN6O5S and a molecular weight of 496.57 g/mol. Its IUPAC name is [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid
PubChem CID135241622
Molecular FormulaC21H29FN6O5S
Molecular Weight496.57 g/mol
Exact Mass496.19
IUPAC Name[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1CCC(N(C)C(=O)O)N2
InChIInChI=1S/C21H29FN6O5S/c1-11(2)14-8-13(22)9-15(12(3)4)19(14)24-20(29)26-34(32,33)17-10-23-28-16(17)6-7-18(25-28)27(5)21(30)31/h8-12,18,25H,6-7H2,1-5H3,(H,30,31)(H2,24,26,29)
InChIKeyZJGLICNZJWVWTA-UHFFFAOYSA-N
XLogP3.20
TPSA145.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid?
The IUPAC name of [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid (CID 135241622) is [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid.
What is the SMILES notation for [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid?
The canonical SMILES for [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1CCC(N(C)C(=O)O)N2.
What is the InChIKey of [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid?
The InChIKey is ZJGLICNZJWVWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O5S/c1-11(2)14-8-13(22)9-15(12(3)4)19(14)24-20(29)26-34(32,33)17-10-23-28-16(17)6-7-18(25-28)27(5)21(30)31/h8-12,18,25H,6-7H2,1-5H3,(H,30,31)(H2,24,26,29).
What are the key properties of [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid?
[3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid has a molecular weight of 496.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-b]pyridazin-6-yl]-methylcarbamic acid is sourced from PubChem (CID 135241622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).