3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane

C9H14F2N2O4S — CID 153375867

IUPAC3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane
SMILESCC.Cn1nc(C(F)F)c(S(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C7H8F2N2O4S.C2H6/c1-11-4(7(12)13)5(16(2,14)15)3(10-11)6(8)9;1-2/h6H,1-2H3,(H,12,13);1-2H3
InChIKeySYZXPBZNYCMIQI-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.49
Rot. Bonds3

About 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane

3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane (PubChem CID 153375867) has the molecular formula C9H14F2N2O4S and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane
PubChem CID153375867
Molecular FormulaC9H14F2N2O4S
Molecular Weight284.28 g/mol
Exact Mass284.06
IUPAC Name3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane
SMILESCC.Cn1nc(C(F)F)c(S(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C7H8F2N2O4S.C2H6/c1-11-4(7(12)13)5(16(2,14)15)3(10-11)6(8)9;1-2/h6H,1-2H3,(H,12,13);1-2H3
InChIKeySYZXPBZNYCMIQI-UHFFFAOYSA-N
XLogP1.49
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane
CID 161150271
ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate
CID 146285144
3-(difluoromethyl)-1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid
CID 167727574
2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
CID 169100072
4-hydroxy-1,3-dimethylpyrazole-5-carboxylic acid
CID 67201688
1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid
CID 166528916
ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 56926831
bis[5-(difluoromethyl)-2-methyltriazol-4-yl]methanone
CID 152534107
4-iodo-1-methylpyrazole-3,5-dicarboxylic acid
CID 12563626
3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 82372831
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761
3-[3-(difluoromethyl)-4-methylpyrazol-1-yl]propanoic acid
CID 122171540

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane?
The IUPAC name of 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane (CID 153375867) is 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane is CC.Cn1nc(C(F)F)c(S(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane?
The InChIKey is SYZXPBZNYCMIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O4S.C2H6/c1-11-4(7(12)13)5(16(2,14)15)3(10-11)6(8)9;1-2/h6H,1-2H3,(H,12,13);1-2H3.
What are the key properties of 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane?
3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane has a molecular weight of 284.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-5-carboxylic acid;ethane is sourced from PubChem (CID 153375867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).