tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

C21H23F3N4O3 — CID 174214683

IUPACtert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(C(F)(F)F)cc2)C(n2ccc(C#N)n2)C1
InChIInChI=1S/C21H23F3N4O3/c1-20(2,3)31-19(29)27-11-17(28-9-8-16(10-25)26-28)18(12-27)30-13-14-4-6-15(7-5-14)21(22,23)24/h4-9,17-18H,11-13H2,1-3H3
InChIKeyVHWGNVRENRAGFF-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 174214683) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID174214683
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Nametert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(C(F)(F)F)cc2)C(n2ccc(C#N)n2)C1
InChIInChI=1S/C21H23F3N4O3/c1-20(2,3)31-19(29)27-11-17(28-9-8-16(10-25)26-28)18(12-27)30-13-14-4-6-15(7-5-14)21(22,23)24/h4-9,17-18H,11-13H2,1-3H3
InChIKeyVHWGNVRENRAGFF-UHFFFAOYSA-N
XLogP4.15
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4R)-3-(3-cyanopyrazol-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100611
tert-butyl 3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214595
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214663
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 172860829
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 174214698
tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate
CID 166100922
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine
CID 166100916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 174214683) is tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccc(C(F)(F)F)cc2)C(n2ccc(C#N)n2)C1.
What is the InChIKey of tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is VHWGNVRENRAGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-20(2,3)31-19(29)27-11-17(28-9-8-16(10-25)26-28)18(12-27)30-13-14-4-6-15(7-5-14)21(22,23)24/h4-9,17-18H,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 436.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174214683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).