2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one

C33H23N3O2 — CID 150484079

IUPAC2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one
SMILESCc1c(-c2cc3c(ccc4ccccc43)oc2=O)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H23N3O2/c1-20-29(23-12-5-3-6-13-23)30-21(2)35-36(24-14-7-4-8-15-24)32(30)34-31(20)27-19-26-25-16-10-9-11-22(25)17-18-28(26)38-33(27)37/h3-19H,1-2H3
InChIKeyHUKWWOHJNVJECY-UHFFFAOYSA-N
MW493.57 g/mol
LogP7.63
Rot. Bonds3

About 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one

2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one (PubChem CID 150484079) has the molecular formula C33H23N3O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one
PubChem CID150484079
Molecular FormulaC33H23N3O2
Molecular Weight493.57 g/mol
Exact Mass493.18
IUPAC Name2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one
SMILESCc1c(-c2cc3c(ccc4ccccc43)oc2=O)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H23N3O2/c1-20-29(23-12-5-3-6-13-23)30-21(2)35-36(24-14-7-4-8-15-24)32(30)34-31(20)27-19-26-25-16-10-9-11-22(25)17-18-28(26)38-33(27)37/h3-19H,1-2H3
InChIKeyHUKWWOHJNVJECY-UHFFFAOYSA-N
XLogP7.63
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one?
The IUPAC name of 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one (CID 150484079) is 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one is Cc1c(-c2cc3c(ccc4ccccc43)oc2=O)nc2c(c(C)nn2-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one?
The InChIKey is HUKWWOHJNVJECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O2/c1-20-29(23-12-5-3-6-13-23)30-21(2)35-36(24-14-7-4-8-15-24)32(30)34-31(20)27-19-26-25-16-10-9-11-22(25)17-18-28(26)38-33(27)37/h3-19H,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one?
2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one has a molecular weight of 493.57 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one is sourced from PubChem (CID 150484079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).