5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide

C13H13F3N6O2 — CID 47053197

IUPAC5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C13H13F3N6O2/c14-13(15,16)11-19-12(21-20-11)18-9(23)7-5-8(17-6-7)10(24)22-3-1-2-4-22/h5-6,17H,1-4H2,(H2,18,19,20,21,23)
InChIKeyYJHYZZXSDLTWOP-UHFFFAOYSA-N
MW342.28 g/mol
LogP1.64
Rot. Bonds3

About 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide

5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide (PubChem CID 47053197) has the molecular formula C13H13F3N6O2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide
PubChem CID47053197
Molecular FormulaC13H13F3N6O2
Molecular Weight342.28 g/mol
Exact Mass342.11
IUPAC Name5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C13H13F3N6O2/c14-13(15,16)11-19-12(21-20-11)18-9(23)7-5-8(17-6-7)10(24)22-3-1-2-4-22/h5-6,17H,1-4H2,(H2,18,19,20,21,23)
InChIKeyYJHYZZXSDLTWOP-UHFFFAOYSA-N
XLogP1.64
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide (CID 47053197) is 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is YJHYZZXSDLTWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O2/c14-13(15,16)11-19-12(21-20-11)18-9(23)7-5-8(17-6-7)10(24)22-3-1-2-4-22/h5-6,17H,1-4H2,(H2,18,19,20,21,23).
What are the key properties of 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide?
5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidine-1-carbonyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 47053197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).