1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine

C13H17BrN4O2S — CID 102825818

IUPAC1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine
SMILESCC(C)Nc1nn(-c2cccc(Br)c2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17BrN4O2S/c1-8(2)16-13-11(21(3,19)20)12(15)18(17-13)10-6-4-5-9(14)7-10/h4-8H,15H2,1-3H3,(H,16,17)
InChIKeyFCNWDDWOMKSECL-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.44
Rot. Bonds4

About 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine

1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine (PubChem CID 102825818) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine
PubChem CID102825818
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine
SMILESCC(C)Nc1nn(-c2cccc(Br)c2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17BrN4O2S/c1-8(2)16-13-11(21(3,19)20)12(15)18(17-13)10-6-4-5-9(14)7-10/h4-8H,15H2,1-3H3,(H,16,17)
InChIKeyFCNWDDWOMKSECL-UHFFFAOYSA-N
XLogP2.44
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methylsulfonyl-3-N-propan-2-yl-1-pyrazin-2-ylpyrazole-3,5-diamine
CID 102826393
1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826426
1-(3,4-dichlorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102825463
1-cyclopentyl-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine
CID 102825977
5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102795877
3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826146
5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102795888
3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine
CID 134094762
1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
CID 102825456
N-[[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 61270971
5-amino-1-(3-bromophenyl)-3-(cyclopropylmethylamino)pyrazole-4-carbonitrile
CID 102795874
1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 71889495

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine?
The IUPAC name of 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine (CID 102825818) is 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine.
What is the SMILES notation for 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine?
The canonical SMILES for 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine is CC(C)Nc1nn(-c2cccc(Br)c2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine?
The InChIKey is FCNWDDWOMKSECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-8(2)16-13-11(21(3,19)20)12(15)18(17-13)10-6-4-5-9(14)7-10/h4-8H,15H2,1-3H3,(H,16,17).
What are the key properties of 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine?
1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine has a molecular weight of 373.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-methylsulfonyl-3-N-propan-2-ylpyrazole-3,5-diamine is sourced from PubChem (CID 102825818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).