1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine

C12H15BrN4O2S — CID 102826426

IUPAC1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
SMILESCNc1nn(-c2ccc(Br)cc2C)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H15BrN4O2S/c1-7-6-8(13)4-5-9(7)17-11(14)10(20(3,18)19)12(15-2)16-17/h4-6H,14H2,1-3H3,(H,15,16)
InChIKeyKTRLWNTWKJEKMR-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.97
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine

1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine (PubChem CID 102826426) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
PubChem CID102826426
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
SMILESCNc1nn(-c2ccc(Br)cc2C)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H15BrN4O2S/c1-7-6-8(13)4-5-9(7)17-11(14)10(20(3,18)19)12(15-2)16-17/h4-6H,14H2,1-3H3,(H,15,16)
InChIKeyKTRLWNTWKJEKMR-UHFFFAOYSA-N
XLogP1.97
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dichlorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102825463
3-N-methyl-1-(6-methylpyrimidin-4-yl)-4-methylsulfonylpyrazole-3,5-diamine
CID 102826164
5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102796849
1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine
CID 102825818
2-(4-bromo-2-methylphenyl)-5-methylpyrazol-3-amine
CID 82091925
1-(5-bromo-2-pyridinyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
CID 102826367
1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 104508914
1-(4-bromo-2-methylphenyl)-5-chloro-3,4-dimethylpyrazole
CID 104509036
1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine
CID 113420709
1-(4-bromo-2-methylphenyl)-N-methylimidazol-2-amine
CID 106556388
2-(4-bromo-2-methylphenyl)-5-methoxy-1,2,4-triazol-3-amine
CID 104508476
2-(4-bromo-2-methylphenyl)triazol-4-amine
CID 104509118

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine (CID 102826426) is 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine is CNc1nn(-c2ccc(Br)cc2C)c(N)c1S(C)(=O)=O.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine?
The InChIKey is KTRLWNTWKJEKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-7-6-8(13)4-5-9(7)17-11(14)10(20(3,18)19)12(15-2)16-17/h4-6H,14H2,1-3H3,(H,15,16).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine?
1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine has a molecular weight of 359.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine is sourced from PubChem (CID 102826426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).