5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C16H17F3N4O3S — CID 10222731

IUPAC5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)COc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C16H17F3N4O3S/c1-15(2,3)9-26-14-11(7-20)13(16(17,18)19)22-23(14)12-6-5-10(8-21-12)27(4,24)25/h5-6,8H,9H2,1-4H3
InChIKeyBTQRICDXBAUOOT-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.99
Rot. Bonds4

About 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 10222731) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID10222731
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)COc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C16H17F3N4O3S/c1-15(2,3)9-26-14-11(7-20)13(16(17,18)19)22-23(14)12-6-5-10(8-21-12)27(4,24)25/h5-6,8H,9H2,1-4H3
InChIKeyBTQRICDXBAUOOT-UHFFFAOYSA-N
XLogP2.99
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 10222731) is 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CC(C)(C)COc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is BTQRICDXBAUOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-15(2,3)9-26-14-11(7-20)13(16(17,18)19)22-23(14)12-6-5-10(8-21-12)27(4,24)25/h5-6,8H,9H2,1-4H3.
What are the key properties of 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 402.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropoxy)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10222731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).