5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole

C14H13BrN2O2S2 — CID 3349065

IUPAC5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1
InChIInChI=1S/C14H13BrN2O2S2/c1-21(18,19)17-13(14-3-2-8-20-14)9-12(16-17)10-4-6-11(15)7-5-10/h2-8,13H,9H2,1H3
InChIKeyIAQVRVMPXUKHKL-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.62
Rot. Bonds3

About 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole

5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 3349065) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID3349065
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Name5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1
InChIInChI=1S/C14H13BrN2O2S2/c1-21(18,19)17-13(14-3-2-8-20-14)9-12(16-17)10-4-6-11(15)7-5-10/h2-8,13H,9H2,1H3
InChIKeyIAQVRVMPXUKHKL-UHFFFAOYSA-N
XLogP3.62
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole (CID 3349065) is 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole is CS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1.
What is the InChIKey of 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is IAQVRVMPXUKHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-21(18,19)17-13(14-3-2-8-20-14)9-12(16-17)10-4-6-11(15)7-5-10/h2-8,13H,9H2,1H3.
What are the key properties of 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 385.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 3349065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).