5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine

C11H12BrN3S — CID 62804408

IUPAC5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)c(Sc2cccc(Br)c2)c1N
InChIInChI=1S/C11H12BrN3S/c1-7-10(13)11(15(2)14-7)16-9-5-3-4-8(12)6-9/h3-6H,13H2,1-2H3
InChIKeyUBOSQZDAIDICGN-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.22
Rot. Bonds2

About 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine

5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine (PubChem CID 62804408) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine.

Molecular Properties

Compound Name5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine
PubChem CID62804408
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)c(Sc2cccc(Br)c2)c1N
InChIInChI=1S/C11H12BrN3S/c1-7-10(13)11(15(2)14-7)16-9-5-3-4-8(12)6-9/h3-6H,13H2,1-2H3
InChIKeyUBOSQZDAIDICGN-UHFFFAOYSA-N
XLogP3.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine?
The IUPAC name of 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine (CID 62804408) is 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine.
What is the SMILES notation for 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine?
The canonical SMILES for 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine is Cc1nn(C)c(Sc2cccc(Br)c2)c1N.
What is the InChIKey of 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine?
The InChIKey is UBOSQZDAIDICGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S/c1-7-10(13)11(15(2)14-7)16-9-5-3-4-8(12)6-9/h3-6H,13H2,1-2H3.
What are the key properties of 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine?
5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine has a molecular weight of 298.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine is sourced from PubChem (CID 62804408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).