2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one

C34H21BrClN3O4 — CID 135916106

IUPAC2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one
SMILESCc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccc(O)cc3)cc(-c3cc(Cl)cc(Br)c3O)nc12
InChIInChI=1S/C34H21BrClN3O4/c1-18-7-12-23-29(13-18)43-34(42)30-24(16-28(37-32(23)30)25-14-20(36)15-27(35)33(25)41)26-17-39(21-5-3-2-4-6-21)38-31(26)19-8-10-22(40)11-9-19/h2-17,40-41H,1H3
InChIKeyILCRHGMNIZFPFT-UHFFFAOYSA-N
MW650.92 g/mol
LogP8.66
Rot. Bonds4

About 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one

2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one (PubChem CID 135916106) has the molecular formula C34H21BrClN3O4 and a molecular weight of 650.92 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one
PubChem CID135916106
Molecular FormulaC34H21BrClN3O4
Molecular Weight650.92 g/mol
Exact Mass649.04
IUPAC Name2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one
SMILESCc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccc(O)cc3)cc(-c3cc(Cl)cc(Br)c3O)nc12
InChIInChI=1S/C34H21BrClN3O4/c1-18-7-12-23-29(13-18)43-34(42)30-24(16-28(37-32(23)30)25-14-20(36)15-27(35)33(25)41)26-17-39(21-5-3-2-4-6-21)38-31(26)19-8-10-22(40)11-9-19/h2-17,40-41H,1H3
InChIKeyILCRHGMNIZFPFT-UHFFFAOYSA-N
XLogP8.66
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.92
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one
CID 135916098
2-(2,3-dichloro-6-hydroxy-5-iodo-4-methylphenyl)-4-(1,3-diphenylpyrazol-4-yl)-8-methylchromeno[4,3-b]pyridin-5-one
CID 171353994
2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
CID 139218406
2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
CID 90643446
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 71732963
7-methyl-4-phenyl-3-(3-phenylquinoxalin-2-yl)chromen-2-one
CID 170552558
2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium
CID 71687887
4-[4-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-phenylpyrazol-3-yl]phenol
CID 154572966
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
4-[4-(1H-benzimidazol-2-yl)-1-phenylpyrazol-3-yl]phenol
CID 155812966

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one?
The IUPAC name of 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one (CID 135916106) is 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one?
The canonical SMILES for 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one is Cc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccc(O)cc3)cc(-c3cc(Cl)cc(Br)c3O)nc12.
What is the InChIKey of 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one?
The InChIKey is ILCRHGMNIZFPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BrClN3O4/c1-18-7-12-23-29(13-18)43-34(42)30-24(16-28(37-32(23)30)25-14-20(36)15-27(35)33(25)41)26-17-39(21-5-3-2-4-6-21)38-31(26)19-8-10-22(40)11-9-19/h2-17,40-41H,1H3.
What are the key properties of 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one?
2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one has a molecular weight of 650.92 g/mol, XLogP of 8.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one is sourced from PubChem (CID 135916106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).