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

C21H17FN4O2S — CID 16584175

IUPAC3-(4-fluorophenyl)-2-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(c1cccs1)C3
InChIInChI=1S/C21H17FN4O2S/c1-28-11-15-19(12-4-6-14(22)7-5-12)21-24-23-20-16(26(21)25-15)9-13(10-17(20)27)18-3-2-8-29-18/h2-8,13H,9-11H2,1H3
InChIKeyCTCAPTOUVXSNHK-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.05
Rot. Bonds4

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

3-(4-fluorophenyl)-2-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 16584175) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(methoxymethyl)-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-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID16584175
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name3-(4-fluorophenyl)-2-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(c1cccs1)C3
InChIInChI=1S/C21H17FN4O2S/c1-28-11-15-19(12-4-6-14(22)7-5-12)21-24-23-20-16(26(21)25-15)9-13(10-17(20)27)18-3-2-8-29-18/h2-8,13H,9-11H2,1H3
InChIKeyCTCAPTOUVXSNHK-UHFFFAOYSA-N
XLogP4.05
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(methoxymethyl)-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-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 16584175) is 3-(4-fluorophenyl)-2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(c1cccs1)C3.
What is the InChIKey of 3-(4-fluorophenyl)-2-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is CTCAPTOUVXSNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-28-11-15-19(12-4-6-14(22)7-5-12)21-24-23-20-16(26(21)25-15)9-13(10-17(20)27)18-3-2-8-29-18/h2-8,13H,9-11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
3-(4-fluorophenyl)-2-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 408.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(methoxymethyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 16584175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).