4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one

C25H20N2O5 — CID 137242197

IUPAC4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1cccc(C2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)c1O
InChIInChI=1S/C25H20N2O5/c1-31-21-13-7-11-16(23(21)28)19-14-18(26-27(19)15-8-3-2-4-9-15)22-24(29)17-10-5-6-12-20(17)32-25(22)30/h2-13,19,28-29H,14H2,1H3
InChIKeyPRJZOCKNIMZRHE-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.57
Rot. Bonds4

About 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one

4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 137242197) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
PubChem CID137242197
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESCOc1cccc(C2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)c1O
InChIInChI=1S/C25H20N2O5/c1-31-21-13-7-11-16(23(21)28)19-14-18(26-27(19)15-8-3-2-4-9-15)22-24(29)17-10-5-6-12-20(17)32-25(22)30/h2-13,19,28-29H,14H2,1H3
InChIKeyPRJZOCKNIMZRHE-UHFFFAOYSA-N
XLogP4.57
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-3-(4-ethoxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxychromen-2-one
CID 136716432
4-hydroxy-3-(2-phenyl-3-pyridin-3-yl-3,4-dihydropyrazol-5-yl)chromen-2-one
CID 135936900
2-[3-(2,3-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]naphthalen-1-ol
CID 177249178
5-benzo[e][1]benzofuran-2-yl-3-(2-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 102303760
3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 3714148
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7411218
1-[3-(2-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]naphthalen-2-ol
CID 177249154
3,5-dimethoxy-2-[3-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 177249115
4,5-dimethoxy-2-[2-(3-methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-5-yl]phenol
CID 177249194
(3S)-2,5-diphenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 7195893
2-[(1S)-2-(2-hydroxy-3-methoxyphenyl)cyclopropyl]-3-phenylquinazolin-4-one
CID 58938522
2-[(2R)-2-(2-hydroxy-3-methoxyphenyl)cyclopropyl]-3-phenylquinazolin-4-one
CID 130318734

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 137242197) is 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one is COc1cccc(C2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)c1O.
What is the InChIKey of 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The InChIKey is PRJZOCKNIMZRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-21-13-7-11-16(23(21)28)19-14-18(26-27(19)15-8-3-2-4-9-15)22-24(29)17-10-5-6-12-20(17)32-25(22)30/h2-13,19,28-29H,14H2,1H3.
What are the key properties of 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 428.44 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 137242197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).