2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine

C25H26ClN3O2S2 — CID 59632540

IUPAC2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
SMILESCN(C)C(C)(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H26ClN3O2S2/c1-25(2,28(3)4)24-16-21(29(27-24)20-12-7-6-11-19(20)26)23-14-13-22(32-23)17-9-8-10-18(15-17)33(5,30)31/h6-16H,1-5H3
InChIKeyUDRZVMNFKBAHFC-UHFFFAOYSA-N
MW500.09 g/mol
LogP6.12
Rot. Bonds6

About 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine

2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine (PubChem CID 59632540) has the molecular formula C25H26ClN3O2S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
PubChem CID59632540
Molecular FormulaC25H26ClN3O2S2
Molecular Weight500.09 g/mol
Exact Mass499.12
IUPAC Name2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine
SMILESCN(C)C(C)(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H26ClN3O2S2/c1-25(2,28(3)4)24-16-21(29(27-24)20-12-7-6-11-19(20)26)23-14-13-22(32-23)17-9-8-10-18(15-17)33(5,30)31/h6-16H,1-5H3
InChIKeyUDRZVMNFKBAHFC-UHFFFAOYSA-N
XLogP6.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine (CID 59632540) is 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine is CN(C)C(C)(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine?
The InChIKey is UDRZVMNFKBAHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S2/c1-25(2,28(3)4)24-16-21(29(27-24)20-12-7-6-11-19(20)26)23-14-13-22(32-23)17-9-8-10-18(15-17)33(5,30)31/h6-16H,1-5H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine?
2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine has a molecular weight of 500.09 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 59632540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).