[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate

C14H11ClF4N2O4S — CID 1478790

IUPAC[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate
SMILESCn1nc(C(F)(F)F)c(COC(=O)CCl)c1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H11ClF4N2O4S/c1-21-13(26(23,24)9-4-2-8(16)3-5-9)10(7-25-11(22)6-15)12(20-21)14(17,18)19/h2-5H,6-7H2,1H3
InChIKeyTZKUSUKCEXAWEG-UHFFFAOYSA-N
MW414.76 g/mol
LogP2.69
Rot. Bonds5

About [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate

[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate (PubChem CID 1478790) has the molecular formula C14H11ClF4N2O4S and a molecular weight of 414.76 g/mol. Its IUPAC name is [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate
PubChem CID1478790
Molecular FormulaC14H11ClF4N2O4S
Molecular Weight414.76 g/mol
Exact Mass414.01
IUPAC Name[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate
SMILESCn1nc(C(F)(F)F)c(COC(=O)CCl)c1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H11ClF4N2O4S/c1-21-13(26(23,24)9-4-2-8(16)3-5-9)10(7-25-11(22)6-15)12(20-21)14(17,18)19/h2-5H,6-7H2,1H3
InChIKeyTZKUSUKCEXAWEG-UHFFFAOYSA-N
XLogP2.69
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.76
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate?
The IUPAC name of [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate (CID 1478790) is [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate.
What is the SMILES notation for [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate?
The canonical SMILES for [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate is Cn1nc(C(F)(F)F)c(COC(=O)CCl)c1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate?
The InChIKey is TZKUSUKCEXAWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF4N2O4S/c1-21-13(26(23,24)9-4-2-8(16)3-5-9)10(7-25-11(22)6-15)12(20-21)14(17,18)19/h2-5H,6-7H2,1H3.
What are the key properties of [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate?
[5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate has a molecular weight of 414.76 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate is sourced from PubChem (CID 1478790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).