4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H28N4O3 — CID 2841674

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H28N4O3/c1-19-25(28(35)32(30(19)3)22-11-7-5-8-12-22)27(21-15-17-24(34)18-16-21)26-20(2)31(4)33(29(26)36)23-13-9-6-10-14-23/h5-18,27,34H,1-4H3
InChIKeyXBFWCSIVKKEABP-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.17
Rot. Bonds5

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2841674) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2841674
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H28N4O3/c1-19-25(28(35)32(30(19)3)22-11-7-5-8-12-22)27(21-15-17-24(34)18-16-21)26-20(2)31(4)33(29(26)36)23-13-9-6-10-14-23/h5-18,27,34H,1-4H3
InChIKeyXBFWCSIVKKEABP-UHFFFAOYSA-N
XLogP4.17
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841659
4,4'-[(3,4-dimethoxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 2834122
4,4'-[(4-hydroxy-3-nitrophenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 2918507
2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl](3-hydroxyphenyl)methyl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 3099947
4,4'-[(3-hydroxyphenyl)methanediyl]bis[2-(3,4-dimethylphenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one]
CID 3252210
2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl](3-hydroxyphenyl)methyl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 11837938
4-[Bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid;hydrochloride
CID 24761572
4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2841660
4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(3-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2841691
4,4'-((2,5-Dihydroxyphenyl)methylene)bis(1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one)
CID 3110916
4-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-prop-2-enoxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3349800
4-[(2-chloro-5-hydroxyphenyl)(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 4139356

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2841674) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2ccc(O)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XBFWCSIVKKEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-25(28(35)32(30(19)3)22-11-7-5-8-12-22)27(21-15-17-24(34)18-16-21)26-20(2)31(4)33(29(26)36)23-13-9-6-10-14-23/h5-18,27,34H,1-4H3.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 480.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2841674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).