4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C26H20N2O4 — CID 122374532

IUPAC4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H20N2O4/c1-16-21(25(30)28(27-16)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)23-24(29)19-14-8-9-15-20(19)32-26(23)31/h2-15,22,27,29H,1H3
InChIKeyZZNKBDZFFMUVCU-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.47
Rot. Bonds4

About 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 122374532) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID122374532
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H20N2O4/c1-16-21(25(30)28(27-16)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)23-24(29)19-14-8-9-15-20(19)32-26(23)31/h2-15,22,27,29H,1H3
InChIKeyZZNKBDZFFMUVCU-UHFFFAOYSA-N
XLogP4.47
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132563812
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
4-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 177414285
4-[(3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884104
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one
CID 54703322
4-[[6-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229959

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 122374532) is 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is ZZNKBDZFFMUVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-16-21(25(30)28(27-16)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)23-24(29)19-14-8-9-15-20(19)32-26(23)31/h2-15,22,27,29H,1H3.
What are the key properties of 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 424.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 122374532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).