3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C13H21ClN4O2S — CID 79165195

IUPAC3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)c1cnn(CCCl)c1)CC2
InChIInChI=1S/C13H21ClN4O2S/c1-16-11-2-3-12(16)9-18(6-4-11)21(19,20)13-8-15-17(10-13)7-5-14/h8,10-12H,2-7,9H2,1H3
InChIKeyGJQLOTGKTTWYEG-UHFFFAOYSA-N
MW332.86 g/mol
LogP0.98
Rot. Bonds4

About 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79165195) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79165195
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(S(=O)(=O)c1cnn(CCCl)c1)CC2
InChIInChI=1S/C13H21ClN4O2S/c1-16-11-2-3-12(16)9-18(6-4-11)21(19,20)13-8-15-17(10-13)7-5-14/h8,10-12H,2-7,9H2,1H3
InChIKeyGJQLOTGKTTWYEG-UHFFFAOYSA-N
XLogP0.98
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 50.98
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 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79165195) is 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(S(=O)(=O)c1cnn(CCCl)c1)CC2.
What is the InChIKey of 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is GJQLOTGKTTWYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-16-11-2-3-12(16)9-18(6-4-11)21(19,20)13-8-15-17(10-13)7-5-14/h8,10-12H,2-7,9H2,1H3.
What are the key properties of 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 332.86 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79165195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).