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

C17H18F3N3O2S — CID 1478654

IUPAC5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H18F3N3O2S/c1-16(2,3)12-7-5-11(6-8-12)10-26(24,25)15-13(9-21)14(17(18,19)20)22-23(15)4/h5-8H,10H2,1-4H3
InChIKeyHSPTWVOOMIYZMG-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.58
Rot. Bonds3

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

5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1478654) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1478654
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H18F3N3O2S/c1-16(2,3)12-7-5-11(6-8-12)10-26(24,25)15-13(9-21)14(17(18,19)20)22-23(15)4/h5-8H,10H2,1-4H3
InChIKeyHSPTWVOOMIYZMG-UHFFFAOYSA-N
XLogP3.58
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1478654) is 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is HSPTWVOOMIYZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-16(2,3)12-7-5-11(6-8-12)10-26(24,25)15-13(9-21)14(17(18,19)20)22-23(15)4/h5-8H,10H2,1-4H3.
What are the key properties of 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 385.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methylsulfonyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1478654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).