2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid

C17H14F2N4O4S — CID 66697813

IUPAC2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1
InChIInChI=1S/C17H14F2N4O4S/c18-11-3-5-13(6-4-11)28(26,27)15-10-12(7-9-21-17(24)25)22-23(15)14-2-1-8-20-16(14)19/h1-6,8,10,21H,7,9H2,(H,24,25)
InChIKeyFBHMEXLBEFEITR-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.19
Rot. Bonds6

About 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid

2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid (PubChem CID 66697813) has the molecular formula C17H14F2N4O4S and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
PubChem CID66697813
Molecular FormulaC17H14F2N4O4S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1
InChIInChI=1S/C17H14F2N4O4S/c18-11-3-5-13(6-4-11)28(26,27)15-10-12(7-9-21-17(24)25)22-23(15)14-2-1-8-20-16(14)19/h1-6,8,10,21H,7,9H2,(H,24,25)
InChIKeyFBHMEXLBEFEITR-UHFFFAOYSA-N
XLogP2.19
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid (CID 66697813) is 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid is O=C(O)NCCc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1.
What is the InChIKey of 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The InChIKey is FBHMEXLBEFEITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4S/c18-11-3-5-13(6-4-11)28(26,27)15-10-12(7-9-21-17(24)25)22-23(15)14-2-1-8-20-16(14)19/h1-6,8,10,21H,7,9H2,(H,24,25).
What are the key properties of 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid has a molecular weight of 408.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 66697813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).