(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

C31H23BrN4O — CID 7155110

IUPAC(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C31H23BrN4O/c32-25-18-16-24(17-19-25)31(37)36-29(20-28(33-36)22-10-4-1-5-11-22)27-21-35(26-14-8-3-9-15-26)34-30(27)23-12-6-2-7-13-23/h1-19,21,29H,20H2/t29-/m1/s1
InChIKeyQTVCXUAJTCVYFY-GDLZYMKVSA-N
MW547.46 g/mol
LogP7.29
Rot. Bonds5

About (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 7155110) has the molecular formula C31H23BrN4O and a molecular weight of 547.46 g/mol. Its IUPAC name is (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID7155110
Molecular FormulaC31H23BrN4O
Molecular Weight547.46 g/mol
Exact Mass546.11
IUPAC Name(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C31H23BrN4O/c32-25-18-16-24(17-19-25)31(37)36-29(20-28(33-36)22-10-4-1-5-11-22)27-21-35(26-14-8-3-9-15-26)34-30(27)23-12-6-2-7-13-23/h1-19,21,29H,20H2/t29-/m1/s1
InChIKeyQTVCXUAJTCVYFY-GDLZYMKVSA-N
XLogP7.29
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-5-(4-bromophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57394186
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
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
[3-(1,3-diphenylpyrazol-4-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 155811304
[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 71594548
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
(5-bromofuran-2-yl)-[5-(3-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 71854068
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-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 146510925
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 7155110) is (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is QTVCXUAJTCVYFY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H23BrN4O/c32-25-18-16-24(17-19-25)31(37)36-29(20-28(33-36)22-10-4-1-5-11-22)27-21-35(26-14-8-3-9-15-26)34-30(27)23-12-6-2-7-13-23/h1-19,21,29H,20H2/t29-/m1/s1.
What are the key properties of (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 547.46 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 7155110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).