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

C17H14F2N4O4S — CID 66697811

IUPAC[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)C(=O)O
InChIInChI=1S/C17H14F2N4O4S/c1-22(17(24)25)10-12-9-15(23(21-12)14-3-2-8-20-16(14)19)28(26,27)13-6-4-11(18)5-7-13/h2-9H,10H2,1H3,(H,24,25)
InChIKeyDXDNWXOQSYZYMH-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.49
Rot. Bonds5

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

[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid (PubChem CID 66697811) has the molecular formula C17H14F2N4O4S and a molecular weight of 408.39 g/mol. Its IUPAC name is [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
PubChem CID66697811
Molecular FormulaC17H14F2N4O4S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)C(=O)O
InChIInChI=1S/C17H14F2N4O4S/c1-22(17(24)25)10-12-9-15(23(21-12)14-3-2-8-20-16(14)19)28(26,27)13-6-4-11(18)5-7-13/h2-9H,10H2,1H3,(H,24,25)
InChIKeyDXDNWXOQSYZYMH-UHFFFAOYSA-N
XLogP2.49
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid (CID 66697811) is [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(S(=O)(=O)c2ccc(F)cc2)n(-c2cccnc2F)n1)C(=O)O.
What is the InChIKey of [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid?
The InChIKey is DXDNWXOQSYZYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4S/c1-22(17(24)25)10-12-9-15(23(21-12)14-3-2-8-20-16(14)19)28(26,27)13-6-4-11(18)5-7-13/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid?
[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid has a molecular weight of 408.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 66697811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).