3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline

C21H26ClN3O2S — CID 100658703

IUPAC3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](C(C)(C)C)C2)c1
InChIInChI=1S/C21H26ClN3O2S/c1-21(2,3)20-14-19(15-7-6-8-17(13-15)24(4)5)23-25(20)28(26,27)18-11-9-16(22)10-12-18/h6-13,20H,14H2,1-5H3/t20-/m1/s1
InChIKeyMLMZIZCWIYVHBD-HXUWFJFHSA-N
MW419.98 g/mol
LogP4.62
Rot. Bonds4

About 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline

3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline (PubChem CID 100658703) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline
PubChem CID100658703
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](C(C)(C)C)C2)c1
InChIInChI=1S/C21H26ClN3O2S/c1-21(2,3)20-14-19(15-7-6-8-17(13-15)24(4)5)23-25(20)28(26,27)18-11-9-16(22)10-12-18/h6-13,20H,14H2,1-5H3/t20-/m1/s1
InChIKeyMLMZIZCWIYVHBD-HXUWFJFHSA-N
XLogP4.62
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline (CID 100658703) is 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline is CN(C)c1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](C(C)(C)C)C2)c1.
What is the InChIKey of 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline?
The InChIKey is MLMZIZCWIYVHBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-21(2,3)20-14-19(15-7-6-8-17(13-15)24(4)5)23-25(20)28(26,27)18-11-9-16(22)10-12-18/h6-13,20H,14H2,1-5H3/t20-/m1/s1.
What are the key properties of 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline?
3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline has a molecular weight of 419.98 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 100658703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).