17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C29H23N3O3 — CID 2929807

IUPAC17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1c(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H23N3O3/c1-16-26(29(35)32(30(16)2)17-10-4-3-5-11-17)31-27(33)24-22-18-12-6-7-13-19(18)23(25(24)28(31)34)21-15-9-8-14-20(21)22/h3-15,22-25H,1-2H3
InChIKeyLXGYWNYTWOUMCL-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.88
Rot. Bonds2

About 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2929807) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2929807
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1c(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H23N3O3/c1-16-26(29(35)32(30(16)2)17-10-4-3-5-11-17)31-27(33)24-22-18-12-6-7-13-19(18)23(25(24)28(31)34)21-15-9-8-14-20(21)22/h3-15,22-25H,1-2H3
InChIKeyLXGYWNYTWOUMCL-UHFFFAOYSA-N
XLogP3.88
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2929807) is 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1c(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is LXGYWNYTWOUMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-16-26(29(35)32(30(16)2)17-10-4-3-5-11-17)31-27(33)24-22-18-12-6-7-13-19(18)23(25(24)28(31)34)21-15-9-8-14-20(21)22/h3-15,22-25H,1-2H3.
What are the key properties of 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 461.52 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2929807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).