5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine

C10H12ClN3O2S — CID 115372700

IUPAC5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine
SMILESCC(CCl)CS(=O)(=O)c1ccn2nccc2n1
InChIInChI=1S/C10H12ClN3O2S/c1-8(6-11)7-17(15,16)10-3-5-14-9(13-10)2-4-12-14/h2-5,8H,6-7H2,1H3
InChIKeyCKQOMHQEAGCCCB-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.38
Rot. Bonds4

About 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine

5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine (PubChem CID 115372700) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine
PubChem CID115372700
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine
SMILESCC(CCl)CS(=O)(=O)c1ccn2nccc2n1
InChIInChI=1S/C10H12ClN3O2S/c1-8(6-11)7-17(15,16)10-3-5-14-9(13-10)2-4-12-14/h2-5,8H,6-7H2,1H3
InChIKeyCKQOMHQEAGCCCB-UHFFFAOYSA-N
XLogP1.38
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.38
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 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine (CID 115372700) is 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine is CC(CCl)CS(=O)(=O)c1ccn2nccc2n1.
What is the InChIKey of 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine?
The InChIKey is CKQOMHQEAGCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-8(6-11)7-17(15,16)10-3-5-14-9(13-10)2-4-12-14/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine?
5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine has a molecular weight of 273.75 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methylpropyl)sulfonylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 115372700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).