3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

C30H25BrN4O2S2 — CID 3008770

IUPAC3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESCc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C30H25BrN4O2S2/c1-20-8-12-22(13-9-20)26-18-27(35(32-26)39(36,37)24-14-10-21(2)11-15-24)25-19-34(23-6-4-3-5-7-23)33-30(25)28-16-17-29(31)38-28/h3-17,19,27H,18H2,1-2H3
InChIKeyHSYANUOEMPIZIQ-UHFFFAOYSA-N
MW617.59 g/mol
LogP7.52
Rot. Bonds6

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

3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (PubChem CID 3008770) has the molecular formula C30H25BrN4O2S2 and a molecular weight of 617.59 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
PubChem CID3008770
Molecular FormulaC30H25BrN4O2S2
Molecular Weight617.59 g/mol
Exact Mass616.06
IUPAC Name3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESCc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C30H25BrN4O2S2/c1-20-8-12-22(13-9-20)26-18-27(35(32-26)39(36,37)24-14-10-21(2)11-15-24)25-19-34(23-6-4-3-5-7-23)33-30(25)28-16-17-29(31)38-28/h3-17,19,27H,18H2,1-2H3
InChIKeyHSYANUOEMPIZIQ-UHFFFAOYSA-N
XLogP7.52
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (CID 3008770) is 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is Cc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The InChIKey is HSYANUOEMPIZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O2S2/c1-20-8-12-22(13-9-20)26-18-27(35(32-26)39(36,37)24-14-10-21(2)11-15-24)25-19-34(23-6-4-3-5-7-23)33-30(25)28-16-17-29(31)38-28/h3-17,19,27H,18H2,1-2H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole has a molecular weight of 617.59 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is sourced from PubChem (CID 3008770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).