N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole

C21H21F3N6O3 — CID 168909166

IUPACN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole
SMILESCc1ccnn1C.N#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H13F3N4O3.C5H8N2/c17-16(18,19)26-12-3-1-2-10(6-12)13-7-21-15(25-13)14(24)22-11-4-5-23(8-11)9-20;1-5-3-4-6-7(5)2/h1-3,6-7,11H,4-5,8H2,(H,22,24);3-4H,1-2H3
InChIKeyHSGLENPDDUEACQ-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.25
Rot. Bonds4

About N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole

N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole (PubChem CID 168909166) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole
PubChem CID168909166
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole
SMILESCc1ccnn1C.N#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H13F3N4O3.C5H8N2/c17-16(18,19)26-12-3-1-2-10(6-12)13-7-21-15(25-13)14(24)22-11-4-5-23(8-11)9-20;1-5-3-4-6-7(5)2/h1-3,6-7,11H,4-5,8H2,(H,22,24);3-4H,1-2H3
InChIKeyHSGLENPDDUEACQ-UHFFFAOYSA-N
XLogP3.25
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole (CID 168909166) is N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole is Cc1ccnn1C.N#CN1CCC(NC(=O)c2ncc(-c3cccc(OC(F)(F)F)c3)o2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole?
The InChIKey is HSGLENPDDUEACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3.C5H8N2/c17-16(18,19)26-12-3-1-2-10(6-12)13-7-21-15(25-13)14(24)22-11-4-5-23(8-11)9-20;1-5-3-4-6-7(5)2/h1-3,6-7,11H,4-5,8H2,(H,22,24);3-4H,1-2H3.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole?
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole has a molecular weight of 462.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;1,5-dimethylpyrazole is sourced from PubChem (CID 168909166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).