3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide

C19H24BrN3O3S — CID 164622281

IUPAC3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1C1CCCCC1
InChIInChI=1S/C19H24BrN3O3S/c1-27(25,26)22-18(24)12-7-15-13-23(17-10-8-16(20)9-11-17)21-19(15)14-5-3-2-4-6-14/h8-11,13-14H,2-7,12H2,1H3,(H,22,24)
InChIKeyYOWCGFVUSAVSII-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.69
Rot. Bonds6

About 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide

3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide (PubChem CID 164622281) has the molecular formula C19H24BrN3O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide
PubChem CID164622281
Molecular FormulaC19H24BrN3O3S
Molecular Weight454.39 g/mol
Exact Mass453.07
IUPAC Name3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1C1CCCCC1
InChIInChI=1S/C19H24BrN3O3S/c1-27(25,26)22-18(24)12-7-15-13-23(17-10-8-16(20)9-11-17)21-19(15)14-5-3-2-4-6-14/h8-11,13-14H,2-7,12H2,1H3,(H,22,24)
InChIKeyYOWCGFVUSAVSII-UHFFFAOYSA-N
XLogP3.69
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide (CID 164622281) is 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide is CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1C1CCCCC1.
What is the InChIKey of 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide?
The InChIKey is YOWCGFVUSAVSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3S/c1-27(25,26)22-18(24)12-7-15-13-23(17-10-8-16(20)9-11-17)21-19(15)14-5-3-2-4-6-14/h8-11,13-14H,2-7,12H2,1H3,(H,22,24).
What are the key properties of 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide?
3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide has a molecular weight of 454.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-3-cyclohexylpyrazol-4-yl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 164622281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).