3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine

C11H13N3O2S2 — CID 134094762

IUPAC3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine
SMILESCSc1nn(-c2ccccc2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C11H13N3O2S2/c1-17-11-9(18(2,15)16)10(12)14(13-11)8-6-4-3-5-7-8/h3-7H,12H2,1-2H3
InChIKeyQNCUQMLRFUKQSA-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.58
Rot. Bonds3

About 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine

3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine (PubChem CID 134094762) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine
PubChem CID134094762
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine
SMILESCSc1nn(-c2ccccc2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C11H13N3O2S2/c1-17-11-9(18(2,15)16)10(12)14(13-11)8-6-4-3-5-7-8/h3-7H,12H2,1-2H3
InChIKeyQNCUQMLRFUKQSA-UHFFFAOYSA-N
XLogP1.58
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine?
The IUPAC name of 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine (CID 134094762) is 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine is CSc1nn(-c2ccccc2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine?
The InChIKey is QNCUQMLRFUKQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-17-11-9(18(2,15)16)10(12)14(13-11)8-6-4-3-5-7-8/h3-7H,12H2,1-2H3.
What are the key properties of 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine?
3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine has a molecular weight of 283.38 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 134094762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).