4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine

C11H14ClN3O2S — CID 104732287

IUPAC4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine
SMILESCc1cc2c(S(=O)(=O)CC(C)CCl)nccn2n1
InChIInChI=1S/C11H14ClN3O2S/c1-8(6-12)7-18(16,17)11-10-5-9(2)14-15(10)4-3-13-11/h3-5,8H,6-7H2,1-2H3
InChIKeyOTRRAJHFQZLPHD-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.69
Rot. Bonds4

About 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine

4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine (PubChem CID 104732287) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine
PubChem CID104732287
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine
SMILESCc1cc2c(S(=O)(=O)CC(C)CCl)nccn2n1
InChIInChI=1S/C11H14ClN3O2S/c1-8(6-12)7-18(16,17)11-10-5-9(2)14-15(10)4-3-13-11/h3-5,8H,6-7H2,1-2H3
InChIKeyOTRRAJHFQZLPHD-UHFFFAOYSA-N
XLogP1.69
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine (CID 104732287) is 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine is Cc1cc2c(S(=O)(=O)CC(C)CCl)nccn2n1.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine?
The InChIKey is OTRRAJHFQZLPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-8(6-12)7-18(16,17)11-10-5-9(2)14-15(10)4-3-13-11/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine?
4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine has a molecular weight of 287.77 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)sulfonyl-2-methylpyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 104732287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).