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

C27H22F2N4O3 — CID 21215015

IUPAC2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,25,30-31,34H,1-2H3
InChIKeyOYMZDPIKIXEETO-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.43
Rot. Bonds5

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

2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 21215015) 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]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID21215015
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]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,25,30-31,34H,1-2H3
InChIKeyOYMZDPIKIXEETO-UHFFFAOYSA-N
XLogP4.43
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 21215015) is 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1ccccc1O)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]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is OYMZDPIKIXEETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,25,30-31,34H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 488.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 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]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 21215015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).