2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one

C27H22F2N4O3 — CID 11837938

IUPAC2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)C1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(34)14-17)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,23,25,31,34H,1-2H3
InChIKeyGURJAQKXAUKTQZ-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.63
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one

2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 11837938) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
PubChem CID11837938
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)C1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(34)14-17)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,23,25,31,34H,1-2H3
InChIKeyGURJAQKXAUKTQZ-UHFFFAOYSA-N
XLogP4.63
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4'-[(4-hydroxyphenyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 2841674
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
2-(3,4-dimethylphenyl)-4-{[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl](3-hydroxyphenyl)methyl}-5-methyl-4H-pyrazol-3-one
CID 3252210
4-fluoro-N-{3-[(1E)-1-{2-[(3-hydroxyphenyl)carbonyl]hydrazinylidene}ethyl]phenyl}benzamide
CID 25237422
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
2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl](2-hydroxyphenyl)methyl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 3110269
2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl](3-hydroxyphenyl)methyl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 3110271
N-(3-fluorophenyl)-3-[(3-hydroxybenzoyl)hydrazono]butanamide
CID 9594172
4-[(3,4-dihydroxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one
CID 15955626
4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)(2-hydroxyphenyl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 2937868
4,4'-[(3-hydroxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 3477830
N-[(Z)-[(4-fluorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]amino]-2-hydroxybenzamide
CID 139179075

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one (CID 11837938) is 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(F)cc2)C(=O)C1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is GURJAQKXAUKTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)20-10-6-18(28)7-11-20)25(17-4-3-5-22(34)14-17)24-16(2)31-33(27(24)36)21-12-8-19(29)9-13-21/h3-14,23,25,31,34H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 488.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 11837938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).