1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine

C13H17ClN4O2S — CID 102825456

IUPAC1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
SMILESCCCNc1nn(-c2ccc(Cl)cc2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O2S/c1-3-8-16-13-11(21(2,19)20)12(15)18(17-13)10-6-4-9(14)5-7-10/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyXCFPJLHMZFPWSW-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.33
Rot. Bonds5

About 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine

1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine (PubChem CID 102825456) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
PubChem CID102825456
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine
SMILESCCCNc1nn(-c2ccc(Cl)cc2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O2S/c1-3-8-16-13-11(21(2,19)20)12(15)18(17-13)10-6-4-9(14)5-7-10/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyXCFPJLHMZFPWSW-UHFFFAOYSA-N
XLogP2.33
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine?
The IUPAC name of 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine (CID 102825456) is 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine is CCCNc1nn(-c2ccc(Cl)cc2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine?
The InChIKey is XCFPJLHMZFPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-3-8-16-13-11(21(2,19)20)12(15)18(17-13)10-6-4-9(14)5-7-10/h4-7H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine?
1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine has a molecular weight of 328.83 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methylsulfonyl-3-N-propylpyrazole-3,5-diamine is sourced from PubChem (CID 102825456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).