2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one

C27H20BrFN4O2 — CID 121049999

IUPAC2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C27H20BrFN4O2/c28-21-10-6-19(7-11-21)24-16-25(20-8-12-22(29)13-9-20)33(31-24)27(35)17-32-26(34)15-14-23(30-32)18-4-2-1-3-5-18/h1-15,25H,16-17H2
InChIKeyFUAHBKVFDSWKAX-UHFFFAOYSA-N
MW531.39 g/mol
LogP5.19
Rot. Bonds5

About 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one

2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one (PubChem CID 121049999) has the molecular formula C27H20BrFN4O2 and a molecular weight of 531.39 g/mol. Its IUPAC name is 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
PubChem CID121049999
Molecular FormulaC27H20BrFN4O2
Molecular Weight531.39 g/mol
Exact Mass530.08
IUPAC Name2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C27H20BrFN4O2/c28-21-10-6-19(7-11-21)24-16-25(20-8-12-22(29)13-9-20)33(31-24)27(35)17-32-26(34)15-14-23(30-32)18-4-2-1-3-5-18/h1-15,25H,16-17H2
InChIKeyFUAHBKVFDSWKAX-UHFFFAOYSA-N
XLogP5.19
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
CID 121050032
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621
2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3529352
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 92650602
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058524
2-[benzyl(methyl)amino]-1-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031397
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 16517366
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one (CID 121049999) is 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one is O=C(Cn1nc(-c2ccccc2)ccc1=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The InChIKey is FUAHBKVFDSWKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrFN4O2/c28-21-10-6-19(7-11-21)24-16-25(20-8-12-22(29)13-9-20)33(31-24)27(35)17-32-26(34)15-14-23(30-32)18-4-2-1-3-5-18/h1-15,25H,16-17H2.
What are the key properties of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one has a molecular weight of 531.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 121049999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).