2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C20H15FN4O — CID 11336928

IUPAC2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(F)cc3)c(-c3ccn[nH]3)c3cccc1c32
InChIInChI=1S/C20H15FN4O/c21-13-6-4-12(5-7-13)18-17(16-8-9-23-24-16)14-2-1-3-15-19(14)25(18)11-10-22-20(15)26/h1-9H,10-11H2,(H,22,26)(H,23,24)
InChIKeyQLAWXEAEDQPMMS-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.58
Rot. Bonds2

About 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 11336928) has the molecular formula C20H15FN4O and a molecular weight of 346.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID11336928
Molecular FormulaC20H15FN4O
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(F)cc3)c(-c3ccn[nH]3)c3cccc1c32
InChIInChI=1S/C20H15FN4O/c21-13-6-4-12(5-7-13)18-17(16-8-9-23-24-16)14-2-1-3-15-19(14)25(18)11-10-22-20(15)26/h1-9H,10-11H2,(H,22,26)(H,23,24)
InChIKeyQLAWXEAEDQPMMS-UHFFFAOYSA-N
XLogP3.58
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 11336928) is 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is O=C1NCCn2c(-c3ccc(F)cc3)c(-c3ccn[nH]3)c3cccc1c32.
What is the InChIKey of 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is QLAWXEAEDQPMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O/c21-13-6-4-12(5-7-13)18-17(16-8-9-23-24-16)14-2-1-3-15-19(14)25(18)11-10-22-20(15)26/h1-9H,10-11H2,(H,22,26)(H,23,24).
What are the key properties of 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 346.37 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(1H-pyrazol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 11336928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).