3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide

C21H19BrClN3O3S — CID 164618622

IUPAC3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide
SMILESO=C(CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1)NS(=O)(=O)C1CC1
InChIInChI=1S/C21H19BrClN3O3S/c22-16-4-8-18(9-5-16)26-13-15(21(24-26)14-1-6-17(23)7-2-14)3-12-20(27)25-30(28,29)19-10-11-19/h1-2,4-9,13,19H,3,10-12H2,(H,25,27)
InChIKeyOLADGLMOOOONQU-UHFFFAOYSA-N
MW508.83 g/mol
LogP4.50
Rot. Bonds7

About 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide

3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide (PubChem CID 164618622) has the molecular formula C21H19BrClN3O3S and a molecular weight of 508.83 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide
PubChem CID164618622
Molecular FormulaC21H19BrClN3O3S
Molecular Weight508.83 g/mol
Exact Mass507.00
IUPAC Name3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide
SMILESO=C(CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1)NS(=O)(=O)C1CC1
InChIInChI=1S/C21H19BrClN3O3S/c22-16-4-8-18(9-5-16)26-13-15(21(24-26)14-1-6-17(23)7-2-14)3-12-20(27)25-30(28,29)19-10-11-19/h1-2,4-9,13,19H,3,10-12H2,(H,25,27)
InChIKeyOLADGLMOOOONQU-UHFFFAOYSA-N
XLogP4.50
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.83
LogP ≤ 54.50
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-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide?
The IUPAC name of 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide (CID 164618622) is 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide.
What is the SMILES notation for 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide?
The canonical SMILES for 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide is O=C(CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1)NS(=O)(=O)C1CC1.
What is the InChIKey of 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide?
The InChIKey is OLADGLMOOOONQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O3S/c22-16-4-8-18(9-5-16)26-13-15(21(24-26)14-1-6-17(23)7-2-14)3-12-20(27)25-30(28,29)19-10-11-19/h1-2,4-9,13,19H,3,10-12H2,(H,25,27).
What are the key properties of 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide?
3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide has a molecular weight of 508.83 g/mol, XLogP of 4.50, 7 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-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide is sourced from PubChem (CID 164618622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).