5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole

C13H18ClN5O2S — CID 75373833

IUPAC5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCCC1Cn1ccnc1
InChIInChI=1S/C13H18ClN5O2S/c1-10-12(13(14)17(2)16-10)22(20,21)19-6-3-4-11(19)8-18-7-5-15-9-18/h5,7,9,11H,3-4,6,8H2,1-2H3
InChIKeyKJMOKQCGDJJBLG-UHFFFAOYSA-N
MW343.84 g/mol
LogP1.43
Rot. Bonds4

About 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole

5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole (PubChem CID 75373833) has the molecular formula C13H18ClN5O2S and a molecular weight of 343.84 g/mol. Its IUPAC name is 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole
PubChem CID75373833
Molecular FormulaC13H18ClN5O2S
Molecular Weight343.84 g/mol
Exact Mass343.09
IUPAC Name5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCCC1Cn1ccnc1
InChIInChI=1S/C13H18ClN5O2S/c1-10-12(13(14)17(2)16-10)22(20,21)19-6-3-4-11(19)8-18-7-5-15-9-18/h5,7,9,11H,3-4,6,8H2,1-2H3
InChIKeyKJMOKQCGDJJBLG-UHFFFAOYSA-N
XLogP1.43
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole?
The IUPAC name of 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole (CID 75373833) is 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole.
What is the SMILES notation for 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole?
The canonical SMILES for 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCCC1Cn1ccnc1.
What is the InChIKey of 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole?
The InChIKey is KJMOKQCGDJJBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2S/c1-10-12(13(14)17(2)16-10)22(20,21)19-6-3-4-11(19)8-18-7-5-15-9-18/h5,7,9,11H,3-4,6,8H2,1-2H3.
What are the key properties of 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole?
5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole has a molecular weight of 343.84 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole is sourced from PubChem (CID 75373833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).