[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone

C31H22BrFN4O — CID 57394186

IUPAC[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H22BrFN4O/c32-24-15-11-21(12-16-24)28-19-29(37(34-28)31(38)23-7-3-1-4-8-23)27-20-36(26-9-5-2-6-10-26)35-30(27)22-13-17-25(33)18-14-22/h1-18,20,29H,19H2/t29-/m1/s1
InChIKeyLQKRWVFPMXCPPP-GDLZYMKVSA-N
MW565.45 g/mol
LogP7.43
Rot. Bonds5

About [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone

[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 57394186) has the molecular formula C31H22BrFN4O and a molecular weight of 565.45 g/mol. Its IUPAC name is [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID57394186
Molecular FormulaC31H22BrFN4O
Molecular Weight565.45 g/mol
Exact Mass564.10
IUPAC Name[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H22BrFN4O/c32-24-15-11-21(12-16-24)28-19-29(37(34-28)31(38)23-7-3-1-4-8-23)27-20-36(26-9-5-2-6-10-26)35-30(27)22-13-17-25(33)18-14-22/h1-18,20,29H,19H2/t29-/m1/s1
InChIKeyLQKRWVFPMXCPPP-GDLZYMKVSA-N
XLogP7.43
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.45
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7155110
[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 71594548
[3-(1,3-diphenylpyrazol-4-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 155811304
4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1123665
(5-bromofuran-2-yl)-[(3R)-5-(4-bromophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]methanone
CID 99667381
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
3-(4-fluorophenyl)-4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 71600462
3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 146510925
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 118734057
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 57394186) is [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is LQKRWVFPMXCPPP-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H22BrFN4O/c32-24-15-11-21(12-16-24)28-19-29(37(34-28)31(38)23-7-3-1-4-8-23)27-20-36(26-9-5-2-6-10-26)35-30(27)22-13-17-25(33)18-14-22/h1-18,20,29H,19H2/t29-/m1/s1.
What are the key properties of [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 565.45 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 57394186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).