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

C25H20N6O2 — CID 53183873

IUPAC5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C25H20N6O2/c32-24-18-11-12-30(25(33)21-13-19(27-28-21)16-7-3-1-4-8-16)15-22(18)26-23-14-20(29-31(23)24)17-9-5-2-6-10-17/h1-10,13-14,29H,11-12,15H2,(H,27,28)
InChIKeyBZYOXYJOYWSRMB-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.28
Rot. Bonds3

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

5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183873) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 5-phenyl-12-(3-phenyl-1H-pyrazole-5-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-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183873
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C25H20N6O2/c32-24-18-11-12-30(25(33)21-13-19(27-28-21)16-7-3-1-4-8-16)15-22(18)26-23-14-20(29-31(23)24)17-9-5-2-6-10-17/h1-10,13-14,29H,11-12,15H2,(H,27,28)
InChIKeyBZYOXYJOYWSRMB-UHFFFAOYSA-N
XLogP3.28
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052466
12-(1-methylindazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183865
12-(2,6-dimethoxypyridine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183858
N,N-dimethyl-8-oxo-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-sulfonamide
CID 53183897
12-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052515
12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052525
5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184078
5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183910
5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
CID 155823406
11-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184037
11-(3,5-difluorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184075
5-(2-chlorophenyl)-12-(6-methoxypyridine-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183918

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-(3-phenyl-1H-pyrazole-5-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-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183873) is 5-phenyl-12-(3-phenyl-1H-pyrazole-5-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-(3-phenyl-1H-pyrazole-5-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-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is BZYOXYJOYWSRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c32-24-18-11-12-30(25(33)21-13-19(27-28-21)16-7-3-1-4-8-16)15-22(18)26-23-14-20(29-31(23)24)17-9-5-2-6-10-17/h1-10,13-14,29H,11-12,15H2,(H,27,28).
What are the key properties of 5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 436.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-(3-phenyl-1H-pyrazole-5-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).