tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

C52H74F3N15O2 — CID 159791081

IUPACtert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
SMILESCC(C)c1ccn(C(CC#N)C2CC2)n1.CC(C)c1ccn(C2(CC#N)CN(C(=O)OC(C)(C)C)C2)n1.CC(C)c1ccn(C2(CC#N)CN(CC(F)(F)F)C2)n1.CC(C)c1ccn(C2(CC#N)CNC2)n1
InChIInChI=1S/C16H24N4O2.C13H17F3N4.C12H17N3.C11H16N4/c1-12(2)13-6-9-20(18-13)16(7-8-17)10-19(11-16)14(21)22-15(3,4)5;1-10(2)11-3-6-20(18-11)12(4-5-17)7-19(8-12)9-13(14,15)16;1-9(2)11-6-8-15(14-11)12(5-7-13)10-3-4-10;1-9(2)10-3-6-15(14-10)11(4-5-12)7-13-8-11/h6,9,12H,7,10-11H2,1-5H3;3,6,10H,4,7-9H2,1-2H3;6,8-10,12H,3-5H2,1-2H3;3,6,9,13H,4,7-8H2,1-2H3
InChIKeyNIOKRTPCVIHKNX-UHFFFAOYSA-N
MW998.26 g/mol
LogP9.45
Rot. Bonds14

About tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (PubChem CID 159791081) has the molecular formula C52H74F3N15O2 and a molecular weight of 998.26 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
PubChem CID159791081
Molecular FormulaC52H74F3N15O2
Molecular Weight998.26 g/mol
Exact Mass997.61
IUPAC Nametert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
SMILESCC(C)c1ccn(C(CC#N)C2CC2)n1.CC(C)c1ccn(C2(CC#N)CN(C(=O)OC(C)(C)C)C2)n1.CC(C)c1ccn(C2(CC#N)CN(CC(F)(F)F)C2)n1.CC(C)c1ccn(C2(CC#N)CNC2)n1
InChIInChI=1S/C16H24N4O2.C13H17F3N4.C12H17N3.C11H16N4/c1-12(2)13-6-9-20(18-13)16(7-8-17)10-19(11-16)14(21)22-15(3,4)5;1-10(2)11-3-6-20(18-11)12(4-5-17)7-19(8-12)9-13(14,15)16;1-9(2)11-6-8-15(14-11)12(5-7-13)10-3-4-10;1-9(2)10-3-6-15(14-10)11(4-5-12)7-13-8-11/h6,9,12H,7,10-11H2,1-5H3;3,6,10H,4,7-9H2,1-2H3;6,8-10,12H,3-5H2,1-2H3;3,6,9,13H,4,7-8H2,1-2H3
InChIKeyNIOKRTPCVIHKNX-UHFFFAOYSA-N
XLogP9.45
TPSA211.25 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.26
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (CID 159791081) is tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is CC(C)c1ccn(C(CC#N)C2CC2)n1.CC(C)c1ccn(C2(CC#N)CN(C(=O)OC(C)(C)C)C2)n1.CC(C)c1ccn(C2(CC#N)CN(CC(F)(F)F)C2)n1.CC(C)c1ccn(C2(CC#N)CNC2)n1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The InChIKey is NIOKRTPCVIHKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C13H17F3N4.C12H17N3.C11H16N4/c1-12(2)13-6-9-20(18-13)16(7-8-17)10-19(11-16)14(21)22-15(3,4)5;1-10(2)11-3-6-20(18-11)12(4-5-17)7-19(8-12)9-13(14,15)16;1-9(2)11-6-8-15(14-11)12(5-7-13)10-3-4-10;1-9(2)10-3-6-15(14-10)11(4-5-12)7-13-8-11/h6,9,12H,7,10-11H2,1-5H3;3,6,10H,4,7-9H2,1-2H3;6,8-10,12H,3-5H2,1-2H3;3,6,9,13H,4,7-8H2,1-2H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile has a molecular weight of 998.26 g/mol, XLogP of 9.45, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-(3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;3-cyclopropyl-3-(3-propan-2-ylpyrazol-1-yl)propanenitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)azetidin-3-yl]acetonitrile;2-[3-(3-propan-2-ylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 159791081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).