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

C21H17FN4OS — CID 26182870

IUPAC(8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1cccs1)C3
InChIInChI=1S/C21H17FN4OS/c1-2-15-19(12-5-7-14(22)8-6-12)21-24-23-20-16(26(21)25-15)10-13(11-17(20)27)18-4-3-9-28-18/h3-9,13H,2,10-11H2,1H3/t13-/m1/s1
InChIKeyXHHQZXCUAMGRJK-CYBMUJFWSA-N
MW392.46 g/mol
LogP4.47
Rot. Bonds3

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

(8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 26182870) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

Compound Name(8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID26182870
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name(8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1cccs1)C3
InChIInChI=1S/C21H17FN4OS/c1-2-15-19(12-5-7-14(22)8-6-12)21-24-23-20-16(26(21)25-15)10-13(11-17(20)27)18-4-3-9-28-18/h3-9,13H,2,10-11H2,1H3/t13-/m1/s1
InChIKeyXHHQZXCUAMGRJK-CYBMUJFWSA-N
XLogP4.47
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The IUPAC name of (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 26182870) is (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.
What is the SMILES notation for (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The canonical SMILES for (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is CCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1cccs1)C3.
What is the InChIKey of (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is XHHQZXCUAMGRJK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17FN4OS/c1-2-15-19(12-5-7-14(22)8-6-12)21-24-23-20-16(26(21)25-15)10-13(11-17(20)27)18-4-3-9-28-18/h3-9,13H,2,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
(8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 392.46 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 26182870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).