1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile

C14H9F6N3O2S — CID 1478650

IUPAC1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F6N3O2S/c1-23-12(10(6-21)11(22-23)14(18,19)20)26(24,25)7-8-3-2-4-9(5-8)13(15,16)17/h2-5H,7H2,1H3
InChIKeyLBKFDCSXSNAUNU-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.30
Rot. Bonds3

About 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile

1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile (PubChem CID 1478650) has the molecular formula C14H9F6N3O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile
PubChem CID1478650
Molecular FormulaC14H9F6N3O2S
Molecular Weight397.30 g/mol
Exact Mass397.03
IUPAC Name1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F6N3O2S/c1-23-12(10(6-21)11(22-23)14(18,19)20)26(24,25)7-8-3-2-4-9(5-8)13(15,16)17/h2-5H,7H2,1H3
InChIKeyLBKFDCSXSNAUNU-UHFFFAOYSA-N
XLogP3.30
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile (CID 1478650) is 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile?
The InChIKey is LBKFDCSXSNAUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O2S/c1-23-12(10(6-21)11(22-23)14(18,19)20)26(24,25)7-8-3-2-4-9(5-8)13(15,16)17/h2-5H,7H2,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile?
1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile has a molecular weight of 397.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 1478650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).