N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline

C18H17F3N4O2S — CID 10136249

IUPACN,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIInChI=1S/C18H17F3N4O2S/c1-24(2)13-6-4-12(5-7-13)15-10-16(18(19,20)21)23-25(15)17-9-8-14(11-22-17)28(3,26)27/h4-11H,1-3H3
InChIKeyQQTVXFTWSMSOBI-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.42
Rot. Bonds4

About N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline

N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline (PubChem CID 10136249) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline
PubChem CID10136249
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline
SMILESCN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIInChI=1S/C18H17F3N4O2S/c1-24(2)13-6-4-12(5-7-13)15-10-16(18(19,20)21)23-25(15)17-9-8-14(11-22-17)28(3,26)27/h4-11H,1-3H3
InChIKeyQQTVXFTWSMSOBI-UHFFFAOYSA-N
XLogP3.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline (CID 10136249) is N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline is CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline?
The InChIKey is QQTVXFTWSMSOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-24(2)13-6-4-12(5-7-13)15-10-16(18(19,20)21)23-25(15)17-9-8-14(11-22-17)28(3,26)27/h4-11H,1-3H3.
What are the key properties of N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline?
N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline has a molecular weight of 410.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline is sourced from PubChem (CID 10136249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).