2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol

C12H17F3N4O3S — CID 19589003

IUPAC2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCCn1nc(C)c(S(=O)(=O)N2N=C(C)CC2(O)C(F)(F)F)c1C
InChIInChI=1S/C12H17F3N4O3S/c1-5-18-9(4)10(8(3)17-18)23(21,22)19-11(20,12(13,14)15)6-7(2)16-19/h20H,5-6H2,1-4H3
InChIKeyUPKUFCAVBLTCCJ-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.54
Rot. Bonds3

About 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol

2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 19589003) has the molecular formula C12H17F3N4O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID19589003
Molecular FormulaC12H17F3N4O3S
Molecular Weight354.35 g/mol
Exact Mass354.10
IUPAC Name2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCCn1nc(C)c(S(=O)(=O)N2N=C(C)CC2(O)C(F)(F)F)c1C
InChIInChI=1S/C12H17F3N4O3S/c1-5-18-9(4)10(8(3)17-18)23(21,22)19-11(20,12(13,14)15)6-7(2)16-19/h20H,5-6H2,1-4H3
InChIKeyUPKUFCAVBLTCCJ-UHFFFAOYSA-N
XLogP1.54
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 19589003) is 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol is CCn1nc(C)c(S(=O)(=O)N2N=C(C)CC2(O)C(F)(F)F)c1C.
What is the InChIKey of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is UPKUFCAVBLTCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3S/c1-5-18-9(4)10(8(3)17-18)23(21,22)19-11(20,12(13,14)15)6-7(2)16-19/h20H,5-6H2,1-4H3.
What are the key properties of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol?
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 354.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 19589003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).