benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C19H18FN5O2 — CID 137332283

IUPACbenzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESO=C(On1nnc2ccccc21)c1cn(CCCCCF)c2ncccc12
InChIInChI=1S/C19H18FN5O2/c20-10-4-1-5-12-24-13-15(14-7-6-11-21-18(14)24)19(26)27-25-17-9-3-2-8-16(17)22-23-25/h2-3,6-9,11,13H,1,4-5,10,12H2
InChIKeyWTOZWRRRAFMIEZ-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.19
Rot. Bonds7

About benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate

benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 137332283) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID137332283
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Namebenzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESO=C(On1nnc2ccccc21)c1cn(CCCCCF)c2ncccc12
InChIInChI=1S/C19H18FN5O2/c20-10-4-1-5-12-24-13-15(14-7-6-11-21-18(14)24)19(26)27-25-17-9-3-2-8-16(17)22-23-25/h2-3,6-9,11,13H,1,4-5,10,12H2
InChIKeyWTOZWRRRAFMIEZ-UHFFFAOYSA-N
XLogP3.19
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 137332283) is benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate is O=C(On1nnc2ccccc21)c1cn(CCCCCF)c2ncccc12.
What is the InChIKey of benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is WTOZWRRRAFMIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c20-10-4-1-5-12-24-13-15(14-7-6-11-21-18(14)24)19(26)27-25-17-9-3-2-8-16(17)22-23-25/h2-3,6-9,11,13H,1,4-5,10,12H2.
What are the key properties of benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 137332283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).