1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C25H21BrN4OS — CID 3008764

IUPAC1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Br)s1
InChIInChI=1S/C25H21BrN4OS/c1-16-8-10-18(11-9-16)21-14-22(30(27-21)17(2)31)20-15-29(19-6-4-3-5-7-19)28-25(20)23-12-13-24(26)32-23/h3-13,15,22H,14H2,1-2H3
InChIKeyXCZFLHLSKMFRCA-UHFFFAOYSA-N
MW505.44 g/mol
LogP6.37
Rot. Bonds4

About 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3008764) has the molecular formula C25H21BrN4OS and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3008764
Molecular FormulaC25H21BrN4OS
Molecular Weight505.44 g/mol
Exact Mass504.06
IUPAC Name1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Br)s1
InChIInChI=1S/C25H21BrN4OS/c1-16-8-10-18(11-9-16)21-14-22(30(27-21)17(2)31)20-15-29(19-6-4-3-5-7-19)28-25(20)23-12-13-24(26)32-23/h3-13,15,22H,14H2,1-2H3
InChIKeyXCZFLHLSKMFRCA-UHFFFAOYSA-N
XLogP6.37
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
1-[(3S)-5-(4-methylphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 95277385
1-[(3R)-5-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41062939
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
(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-[(3S)-5-(2-hydroxyphenyl)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 136759932
1-[(3S)-3-(3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 95277351
4-[(3S)-5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1123665
(4-bromophenyl)-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7155110
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
1-[(3R)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804337

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3008764) is 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(C)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Br)s1.
What is the InChIKey of 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XCZFLHLSKMFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4OS/c1-16-8-10-18(11-9-16)21-14-22(30(27-21)17(2)31)20-15-29(19-6-4-3-5-7-19)28-25(20)23-12-13-24(26)32-23/h3-13,15,22H,14H2,1-2H3.
What are the key properties of 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 505.44 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3008764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).