[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate

C20H18F3N3O5S — CID 88996352

IUPAC[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCC(OC(=O)Nc1c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C20H18F3N3O5S/c1-13(14-6-4-3-5-7-14)30-19(27)25-18-17(12-24-26(18)2)15-8-10-16(11-9-15)31-32(28,29)20(21,22)23/h3-13H,1-2H3,(H,25,27)
InChIKeyQUDRQNKKMBQTRZ-UHFFFAOYSA-N
MW469.44 g/mol
LogP4.63
Rot. Bonds6

About [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate

[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 88996352) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID88996352
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Name[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCC(OC(=O)Nc1c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C20H18F3N3O5S/c1-13(14-6-4-3-5-7-14)30-19(27)25-18-17(12-24-26(18)2)15-8-10-16(11-9-15)31-32(28,29)20(21,22)23/h3-13H,1-2H3,(H,25,27)
InChIKeyQUDRQNKKMBQTRZ-UHFFFAOYSA-N
XLogP4.63
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate (CID 88996352) is [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate is CC(OC(=O)Nc1c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cnn1C)c1ccccc1.
What is the InChIKey of [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is QUDRQNKKMBQTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c1-13(14-6-4-3-5-7-14)30-19(27)25-18-17(12-24-26(18)2)15-8-10-16(11-9-15)31-32(28,29)20(21,22)23/h3-13H,1-2H3,(H,25,27).
What are the key properties of [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate?
[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 469.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 88996352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).