N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C12H18F3N3O3S — CID 91651370

IUPACN-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)CCS(=O)(=O)NC(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O3S/c1-11(2,3)4-5-22(20,21)17-10(19)9-6-16-18(7-9)8-12(13,14)15/h6-7H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyCZWRFTZLDLDDCJ-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.94
Rot. Bonds5

About N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 91651370) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID91651370
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC NameN-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)CCS(=O)(=O)NC(=O)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O3S/c1-11(2,3)4-5-22(20,21)17-10(19)9-6-16-18(7-9)8-12(13,14)15/h6-7H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyCZWRFTZLDLDDCJ-UHFFFAOYSA-N
XLogP1.94
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 91651370) is N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is CC(C)(C)CCS(=O)(=O)NC(=O)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is CZWRFTZLDLDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c1-11(2,3)4-5-22(20,21)17-10(19)9-6-16-18(7-9)8-12(13,14)15/h6-7H,4-5,8H2,1-3H3,(H,17,19).
What are the key properties of N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutylsulfonyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91651370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).