13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H14FN5O2S — CID 91818344

IUPAC13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C19H14FN5O2S/c20-11-3-4-17-21-13-5-6-24(10-12(13)18(26)25(17)9-11)19(27)15-8-14(22-23-15)16-2-1-7-28-16/h1-4,7-9H,5-6,10H2,(H,22,23)
InChIKeyWKTFAWDLOGRTMA-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.48
Rot. Bonds2

About 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91818344) has the molecular formula C19H14FN5O2S and a molecular weight of 395.42 g/mol. Its IUPAC name is 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91818344
Molecular FormulaC19H14FN5O2S
Molecular Weight395.42 g/mol
Exact Mass395.09
IUPAC Name13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C19H14FN5O2S/c20-11-3-4-17-21-13-5-6-24(10-12(13)18(26)25(17)9-11)19(27)15-8-14(22-23-15)16-2-1-7-28-16/h1-4,7-9H,5-6,10H2,(H,22,23)
InChIKeyWKTFAWDLOGRTMA-UHFFFAOYSA-N
XLogP2.48
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91818344) is 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1cc(-c2cccs2)[nH]n1)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is WKTFAWDLOGRTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2S/c20-11-3-4-17-21-13-5-6-24(10-12(13)18(26)25(17)9-11)19(27)15-8-14(22-23-15)16-2-1-7-28-16/h1-4,7-9H,5-6,10H2,(H,22,23).
What are the key properties of 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 395.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91818344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).