2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine

C29H24N4 — CID 162498306

IUPAC2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine
SMILESCC1C=CN(c2ccc3c(c2)N(c2cccc(-c4ccccn4)c2)c2ccccc2C=C3)N1
InChIInChI=1S/C29H24N4/c1-21-16-18-32(31-21)25-15-14-23-13-12-22-7-2-3-11-28(22)33(29(23)20-25)26-9-6-8-24(19-26)27-10-4-5-17-30-27/h2-21,31H,1H3
InChIKeyKQVHSLCSRDUEJZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP6.93
Rot. Bonds3

About 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine

2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine (PubChem CID 162498306) has the molecular formula C29H24N4 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine.

Molecular Properties

Compound Name2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine
PubChem CID162498306
Molecular FormulaC29H24N4
Molecular Weight428.54 g/mol
Exact Mass428.20
IUPAC Name2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine
SMILESCC1C=CN(c2ccc3c(c2)N(c2cccc(-c4ccccn4)c2)c2ccccc2C=C3)N1
InChIInChI=1S/C29H24N4/c1-21-16-18-32(31-21)25-15-14-23-13-12-22-7-2-3-11-28(22)33(29(23)20-25)26-9-6-8-24(19-26)27-10-4-5-17-30-27/h2-21,31H,1H3
InChIKeyKQVHSLCSRDUEJZ-UHFFFAOYSA-N
XLogP6.93
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine
CID 140683037
2-pyridin-2-yl-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine
CID 90089781
11-[11-(3-pyridin-2-yloxyphenyl)benzo[b][1]benzazepin-2-yl]pyrido[2,3-b][1]benzazepine
CID 158280195
11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine
CID 140683150
8,14-diphenyl-4,18-dipyridin-2-yl-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 156629748
11-(4-phenylpyrazol-1-yl)-14-(3-pyridin-2-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 140683539
22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 129254845
5-methyl-10-[6-(10-methylphenazin-5-yl)-9,10-dipyridin-2-ylanthracen-2-yl]phenazine
CID 59220299
5'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]
CID 157374360
2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine
CID 140683712
5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine
CID 163883087
10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]
CID 138497381

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine?
The IUPAC name of 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine (CID 162498306) is 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine.
What is the SMILES notation for 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine?
The canonical SMILES for 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine is CC1C=CN(c2ccc3c(c2)N(c2cccc(-c4ccccn4)c2)c2ccccc2C=C3)N1.
What is the InChIKey of 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine?
The InChIKey is KQVHSLCSRDUEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4/c1-21-16-18-32(31-21)25-15-14-23-13-12-22-7-2-3-11-28(22)33(29(23)20-25)26-9-6-8-24(19-26)27-10-4-5-17-30-27/h2-21,31H,1H3.
What are the key properties of 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine?
2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine has a molecular weight of 428.54 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine is sourced from PubChem (CID 162498306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).