4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole

C14H16BrN3S — CID 84611715

IUPAC4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole
SMILESCSc1ccc(-c2n[nH]c(C3CCCN3)c2Br)cc1
InChIInChI=1S/C14H16BrN3S/c1-19-10-6-4-9(5-7-10)13-12(15)14(18-17-13)11-3-2-8-16-11/h4-7,11,16H,2-3,8H2,1H3,(H,17,18)
InChIKeyTZYTWCDJCMJBBA-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.99
Rot. Bonds3

About 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole

4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole (PubChem CID 84611715) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole
PubChem CID84611715
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole
SMILESCSc1ccc(-c2n[nH]c(C3CCCN3)c2Br)cc1
InChIInChI=1S/C14H16BrN3S/c1-19-10-6-4-9(5-7-10)13-12(15)14(18-17-13)11-3-2-8-16-11/h4-7,11,16H,2-3,8H2,1H3,(H,17,18)
InChIKeyTZYTWCDJCMJBBA-UHFFFAOYSA-N
XLogP3.99
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole
CID 84604258
4-bromo-3-(2,5-difluorophenyl)-5-pyrrolidin-2-yl-1H-pyrazole
CID 84608392
4-[3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-pyrazol-4-yl]pyridine
CID 22037247
1-(4-methylsulfanylphenyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941741
(2R)-2-(4-methylsulfanylphenyl)azetidine
CID 130863298
4-bromo-1-methyl-5-(4-methylphenyl)-3-pyrrolidin-2-ylpyrazole
CID 84604265
(2R)-2-[4-(4-methylphenyl)phenyl]pyrrolidine
CID 66519668
2-(2-bromo-6-fluoro-3-methylphenyl)pyrrolidine
CID 84709372
4-bromo-3-(4-methoxyphenyl)-1-methyl-5-pyrrolidin-2-ylpyrazole
CID 84610606
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
3-[4-bromo-3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 84604305
(2R)-2-(4-bromo-2,6-difluorophenyl)pyrrolidine
CID 130663850

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole?
The IUPAC name of 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole (CID 84611715) is 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole.
What is the SMILES notation for 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole?
The canonical SMILES for 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole is CSc1ccc(-c2n[nH]c(C3CCCN3)c2Br)cc1.
What is the InChIKey of 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole?
The InChIKey is TZYTWCDJCMJBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-19-10-6-4-9(5-7-10)13-12(15)14(18-17-13)11-3-2-8-16-11/h4-7,11,16H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole?
4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole has a molecular weight of 338.27 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-methylsulfanylphenyl)-5-pyrrolidin-2-yl-1H-pyrazole is sourced from PubChem (CID 84611715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).