3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

C22H19FN4OS — CID 16584318

IUPAC3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCC(C)c1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(c1cccs1)C3
InChIInChI=1S/C22H19FN4OS/c1-12(2)20-19(13-5-7-15(23)8-6-13)22-25-24-21-16(27(22)26-20)10-14(11-17(21)28)18-4-3-9-29-18/h3-9,12,14H,10-11H2,1-2H3
InChIKeyNJNIJXVJHISJPP-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.03
Rot. Bonds3

About 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 16584318) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID16584318
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCC(C)c1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(c1cccs1)C3
InChIInChI=1S/C22H19FN4OS/c1-12(2)20-19(13-5-7-15(23)8-6-13)22-25-24-21-16(27(22)26-20)10-14(11-17(21)28)18-4-3-9-29-18/h3-9,12,14H,10-11H2,1-2H3
InChIKeyNJNIJXVJHISJPP-UHFFFAOYSA-N
XLogP5.03
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The IUPAC name of 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 16584318) is 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is CC(C)c1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(c1cccs1)C3.
What is the InChIKey of 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is NJNIJXVJHISJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-12(2)20-19(13-5-7-15(23)8-6-13)22-25-24-21-16(27(22)26-20)10-14(11-17(21)28)18-4-3-9-29-18/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 406.49 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 16584318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).