[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate

C14H12ClF3N4O4S — CID 121435065

IUPAC[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate
SMILESO=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C14H12ClF3N4O4S/c15-8-2-1-3-9(6-8)19-13(23)22-5-4-11-10(7-22)12(21-20-11)26-27(24,25)14(16,17)18/h1-3,6H,4-5,7H2,(H,19,23)(H,20,21)
InChIKeyKDXWUTTZHZYDDV-UHFFFAOYSA-N
MW424.79 g/mol
LogP2.88
Rot. Bonds3

About [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate

[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate (PubChem CID 121435065) has the molecular formula C14H12ClF3N4O4S and a molecular weight of 424.79 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate
PubChem CID121435065
Molecular FormulaC14H12ClF3N4O4S
Molecular Weight424.79 g/mol
Exact Mass424.02
IUPAC Name[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate
SMILESO=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C14H12ClF3N4O4S/c15-8-2-1-3-9(6-8)19-13(23)22-5-4-11-10(7-22)12(21-20-11)26-27(24,25)14(16,17)18/h1-3,6H,4-5,7H2,(H,19,23)(H,20,21)
InChIKeyKDXWUTTZHZYDDV-UHFFFAOYSA-N
XLogP2.88
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate (CID 121435065) is [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate is O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate?
The InChIKey is KDXWUTTZHZYDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O4S/c15-8-2-1-3-9(6-8)19-13(23)22-5-4-11-10(7-22)12(21-20-11)26-27(24,25)14(16,17)18/h1-3,6H,4-5,7H2,(H,19,23)(H,20,21).
What are the key properties of [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate?
[5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate has a molecular weight of 424.79 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 121435065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).