5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H18N6O2S — CID 53183874

IUPAC5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H18N6O2S/c30-22-15-8-9-28(23(31)18-11-17(25-26-18)20-7-4-10-32-20)13-19(15)24-21-12-16(27-29(21)22)14-5-2-1-3-6-14/h1-7,10-12,27H,8-9,13H2,(H,25,26)
InChIKeyJKHZTOAKJNQPFW-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.34
Rot. Bonds3

About 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183874) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183874
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C23H18N6O2S/c30-22-15-8-9-28(23(31)18-11-17(25-26-18)20-7-4-10-32-20)13-19(15)24-21-12-16(27-29(21)22)14-5-2-1-3-6-14/h1-7,10-12,27H,8-9,13H2,(H,25,26)
InChIKeyJKHZTOAKJNQPFW-UHFFFAOYSA-N
XLogP3.34
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183874) is 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1cc(-c2cccs2)[nH]n1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is JKHZTOAKJNQPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c30-22-15-8-9-28(23(31)18-11-17(25-26-18)20-7-4-10-32-20)13-19(15)24-21-12-16(27-29(21)22)14-5-2-1-3-6-14/h1-7,10-12,27H,8-9,13H2,(H,25,26).
What are the key properties of 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 442.50 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).