4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole

C10H15Cl2N3O2S — CID 114172618

IUPAC4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C10H15Cl2N3O2S/c1-14-10(9(12)6-13-14)18(16,17)15-5-3-8(7-15)2-4-11/h6,8H,2-5,7H2,1H3
InChIKeyQHEKXOJSWUZMJD-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.71
Rot. Bonds4

About 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole

4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole (PubChem CID 114172618) has the molecular formula C10H15Cl2N3O2S and a molecular weight of 312.22 g/mol. Its IUPAC name is 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
PubChem CID114172618
Molecular FormulaC10H15Cl2N3O2S
Molecular Weight312.22 g/mol
Exact Mass311.03
IUPAC Name4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C10H15Cl2N3O2S/c1-14-10(9(12)6-13-14)18(16,17)15-5-3-8(7-15)2-4-11/h6,8H,2-5,7H2,1H3
InChIKeyQHEKXOJSWUZMJD-UHFFFAOYSA-N
XLogP1.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The IUPAC name of 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole (CID 114172618) is 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole.
What is the SMILES notation for 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The canonical SMILES for 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole is Cn1ncc(Cl)c1S(=O)(=O)N1CCC(CCCl)C1.
What is the InChIKey of 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The InChIKey is QHEKXOJSWUZMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N3O2S/c1-14-10(9(12)6-13-14)18(16,17)15-5-3-8(7-15)2-4-11/h6,8H,2-5,7H2,1H3.
What are the key properties of 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole has a molecular weight of 312.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole is sourced from PubChem (CID 114172618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).