4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid

C7H5F5N2O4S — CID 146283631

IUPAC4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid
SMILESCS(=O)(=O)c1c(C(=O)O)n[nH]c1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F5N2O4S/c1-19(17,18)3-2(5(15)16)13-14-4(3)6(8,9)7(10,11)12/h1H3,(H,13,14)(H,15,16)
InChIKeyVCKCPRKSFMAYON-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.17
Rot. Bonds3

About 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid

4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 146283631) has the molecular formula C7H5F5N2O4S and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid
PubChem CID146283631
Molecular FormulaC7H5F5N2O4S
Molecular Weight308.18 g/mol
Exact Mass307.99
IUPAC Name4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid
SMILESCS(=O)(=O)c1c(C(=O)O)n[nH]c1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F5N2O4S/c1-19(17,18)3-2(5(15)16)13-14-4(3)6(8,9)7(10,11)12/h1H3,(H,13,14)(H,15,16)
InChIKeyVCKCPRKSFMAYON-UHFFFAOYSA-N
XLogP1.17
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid (CID 146283631) is 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid is CS(=O)(=O)c1c(C(=O)O)n[nH]c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is VCKCPRKSFMAYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5N2O4S/c1-19(17,18)3-2(5(15)16)13-14-4(3)6(8,9)7(10,11)12/h1H3,(H,13,14)(H,15,16).
What are the key properties of 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid?
4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 308.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 146283631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).