3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine

C12H14BrN3O2S — CID 5309813

IUPAC3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine
SMILESCCCS(=O)(=O)n1nc(-c2ccc(Br)cc2)cc1N
InChIInChI=1S/C12H14BrN3O2S/c1-2-7-19(17,18)16-12(14)8-11(15-16)9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3
InChIKeySWSXIEASMCGDJR-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.48
Rot. Bonds4

About 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine

3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine (PubChem CID 5309813) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine
PubChem CID5309813
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine
SMILESCCCS(=O)(=O)n1nc(-c2ccc(Br)cc2)cc1N
InChIInChI=1S/C12H14BrN3O2S/c1-2-7-19(17,18)16-12(14)8-11(15-16)9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3
InChIKeySWSXIEASMCGDJR-UHFFFAOYSA-N
XLogP2.48
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine?
The IUPAC name of 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine (CID 5309813) is 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine.
What is the SMILES notation for 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine?
The canonical SMILES for 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine is CCCS(=O)(=O)n1nc(-c2ccc(Br)cc2)cc1N.
What is the InChIKey of 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine?
The InChIKey is SWSXIEASMCGDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-2-7-19(17,18)16-12(14)8-11(15-16)9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3.
What are the key properties of 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine?
3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine has a molecular weight of 344.23 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-propylsulfonylpyrazol-5-amine is sourced from PubChem (CID 5309813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).