[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate

C18H14F3N3O5S — CID 89189352

IUPAC[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1
InChIInChI=1S/C18H14F3N3O5S/c1-12-15(22-17(25)28-14-10-6-3-7-11-14)24(13-8-4-2-5-9-13)23-16(12)29-30(26,27)18(19,20)21/h2-11H,1H3,(H,22,25)
InChIKeyYZKPPOYQJGNYPX-UHFFFAOYSA-N
MW441.39 g/mol
LogP4.02
Rot. Bonds5

About [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate

[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate (PubChem CID 89189352) has the molecular formula C18H14F3N3O5S and a molecular weight of 441.39 g/mol. Its IUPAC name is [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate
PubChem CID89189352
Molecular FormulaC18H14F3N3O5S
Molecular Weight441.39 g/mol
Exact Mass441.06
IUPAC Name[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1
InChIInChI=1S/C18H14F3N3O5S/c1-12-15(22-17(25)28-14-10-6-3-7-11-14)24(13-8-4-2-5-9-13)23-16(12)29-30(26,27)18(19,20)21/h2-11H,1H3,(H,22,25)
InChIKeyYZKPPOYQJGNYPX-UHFFFAOYSA-N
XLogP4.02
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.02
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-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate (CID 89189352) is [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)nn(-c2ccccc2)c1NC(=O)Oc1ccccc1.
What is the InChIKey of [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate?
The InChIKey is YZKPPOYQJGNYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5S/c1-12-15(22-17(25)28-14-10-6-3-7-11-14)24(13-8-4-2-5-9-13)23-16(12)29-30(26,27)18(19,20)21/h2-11H,1H3,(H,22,25).
What are the key properties of [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate?
[4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate has a molecular weight of 441.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89189352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).