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

C34H21Cl2N3O3 — CID 135916098

IUPAC2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one
SMILESCc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)cc(-c3cc(Cl)ccc3O)nc12
InChIInChI=1S/C34H21Cl2N3O3/c1-19-7-13-24-30(15-19)42-34(41)31-25(17-28(37-33(24)31)26-16-22(36)12-14-29(26)40)27-18-39(23-5-3-2-4-6-23)38-32(27)20-8-10-21(35)11-9-20/h2-18,40H,1H3
InChIKeyOZLDEESZVBQHSW-UHFFFAOYSA-N
MW590.47 g/mol
LogP8.85
Rot. Bonds4

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

2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one (PubChem CID 135916098) has the molecular formula C34H21Cl2N3O3 and a molecular weight of 590.47 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one
PubChem CID135916098
Molecular FormulaC34H21Cl2N3O3
Molecular Weight590.47 g/mol
Exact Mass589.10
IUPAC Name2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one
SMILESCc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)cc(-c3cc(Cl)ccc3O)nc12
InChIInChI=1S/C34H21Cl2N3O3/c1-19-7-13-24-30(15-19)42-34(41)31-25(17-28(37-33(24)31)26-16-22(36)12-14-29(26)40)27-18-39(23-5-3-2-4-6-23)38-32(27)20-8-10-21(35)11-9-20/h2-18,40H,1H3
InChIKeyOZLDEESZVBQHSW-UHFFFAOYSA-N
XLogP8.85
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.47
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-(4-chlorophenyl)-5-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
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2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
CID 139218406
3-(4-chlorophenyl)-1-phenylpyrazol-4-ol
CID 99938046
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
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CID 18205415
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CID 71687887
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one?
The IUPAC name of 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one (CID 135916098) is 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one?
The canonical SMILES for 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one is Cc1ccc2c(c1)oc(=O)c1c(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)cc(-c3cc(Cl)ccc3O)nc12.
What is the InChIKey of 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one?
The InChIKey is OZLDEESZVBQHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21Cl2N3O3/c1-19-7-13-24-30(15-19)42-34(41)31-25(17-28(37-33(24)31)26-16-22(36)12-14-29(26)40)27-18-39(23-5-3-2-4-6-23)38-32(27)20-8-10-21(35)11-9-20/h2-18,40H,1H3.
What are the key properties of 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one?
2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one has a molecular weight of 590.47 g/mol, XLogP of 8.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-hydroxyphenyl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-8-methylchromeno[4,3-b]pyridin-5-one is sourced from PubChem (CID 135916098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).