3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide

C28H20N4O5 — CID 134717117

IUPAC3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nn3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)[nH]n2)cc1OC
InChIInChI=1S/C28H20N4O5/c1-36-22-12-11-15(13-23(22)37-2)20-14-21(30-29-20)27(34)31-32-25-17-8-4-5-9-18(17)26(33)24(25)16-7-3-6-10-19(16)28(32)35/h3-14H,1-2H3,(H,29,30)(H,31,34)
InChIKeyMTFLLHNHRIOUSL-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.00
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide

3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide (PubChem CID 134717117) has the molecular formula C28H20N4O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide
PubChem CID134717117
Molecular FormulaC28H20N4O5
Molecular Weight492.49 g/mol
Exact Mass492.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nn3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)[nH]n2)cc1OC
InChIInChI=1S/C28H20N4O5/c1-36-22-12-11-15(13-23(22)37-2)20-14-21(30-29-20)27(34)31-32-25-17-8-4-5-9-18(17)26(33)24(25)16-7-3-6-10-19(16)28(32)35/h3-14H,1-2H3,(H,29,30)(H,31,34)
InChIKeyMTFLLHNHRIOUSL-UHFFFAOYSA-N
XLogP4.00
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide (CID 134717117) is 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)Nn3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)[nH]n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is MTFLLHNHRIOUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O5/c1-36-22-12-11-15(13-23(22)37-2)20-14-21(30-29-20)27(34)31-32-25-17-8-4-5-9-18(17)26(33)24(25)16-7-3-6-10-19(16)28(32)35/h3-14H,1-2H3,(H,29,30)(H,31,34).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide?
3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 492.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 134717117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).