methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate

C8H11FN2O4S — CID 165460531

IUPACmethyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)F)n(C(C)C)n1
InChIInChI=1S/C8H11FN2O4S/c1-5(2)11-7(16(9,13)14)4-6(10-11)8(12)15-3/h4-5H,1-3H3
InChIKeyZVEPBCPWRHGOJL-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.91
Rot. Bonds3

About methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate

methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate (PubChem CID 165460531) has the molecular formula C8H11FN2O4S and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate
PubChem CID165460531
Molecular FormulaC8H11FN2O4S
Molecular Weight250.25 g/mol
Exact Mass250.04
IUPAC Namemethyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)F)n(C(C)C)n1
InChIInChI=1S/C8H11FN2O4S/c1-5(2)11-7(16(9,13)14)4-6(10-11)8(12)15-3/h4-5H,1-3H3
InChIKeyZVEPBCPWRHGOJL-UHFFFAOYSA-N
XLogP0.91
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate (CID 165460531) is methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate is COC(=O)c1cc(S(=O)(=O)F)n(C(C)C)n1.
What is the InChIKey of methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is ZVEPBCPWRHGOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O4S/c1-5(2)11-7(16(9,13)14)4-6(10-11)8(12)15-3/h4-5H,1-3H3.
What are the key properties of methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate?
methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 165460531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).