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

C21H19ClN6O2 — CID 53183879

IUPAC12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1
InChIInChI=1S/C21H19ClN6O2/c1-2-27-11-15(22)19(25-27)21(30)26-9-8-14-17(12-26)23-18-10-16(24-28(18)20(14)29)13-6-4-3-5-7-13/h3-7,10-11,24H,2,8-9,12H2,1H3
InChIKeyICPPFFBMERYWBU-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.76
Rot. Bonds3

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

12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183879) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183879
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1
InChIInChI=1S/C21H19ClN6O2/c1-2-27-11-15(22)19(25-27)21(30)26-9-8-14-17(12-26)23-18-10-16(24-28(18)20(14)29)13-6-4-3-5-7-13/h3-7,10-11,24H,2,8-9,12H2,1H3
InChIKeyICPPFFBMERYWBU-UHFFFAOYSA-N
XLogP2.76
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183879) is 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1.
What is the InChIKey of 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ICPPFFBMERYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-2-27-11-15(22)19(25-27)21(30)26-9-8-14-17(12-26)23-18-10-16(24-28(18)20(14)29)13-6-4-3-5-7-13/h3-7,10-11,24H,2,8-9,12H2,1H3.
What are the key properties of 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 422.88 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chloro-1-ethylpyrazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).