1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

C23H30F3N5O3 — CID 161116559

IUPAC1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESCCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)C1
InChIInChI=1S/C23H30F3N5O3/c1-2-34-22(23(24,25)26)13-30(14-22)16-5-7-21(8-6-16,9-10-27)31-12-17(20(28)33)18(29-31)11-19(32)15-3-4-15/h12,15-16H,2-9,11,13-14H2,1H3,(H2,28,33)
InChIKeyUKJXJYNBIYNCKN-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.71
Rot. Bonds9

About 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (PubChem CID 161116559) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
PubChem CID161116559
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC Name1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESCCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)C1
InChIInChI=1S/C23H30F3N5O3/c1-2-34-22(23(24,25)26)13-30(14-22)16-5-7-21(8-6-16,9-10-27)31-12-17(20(28)33)18(29-31)11-19(32)15-3-4-15/h12,15-16H,2-9,11,13-14H2,1H3,(H2,28,33)
InChIKeyUKJXJYNBIYNCKN-UHFFFAOYSA-N
XLogP2.71
TPSA114.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (CID 161116559) is 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is CCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)C1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The InChIKey is UKJXJYNBIYNCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c1-2-34-22(23(24,25)26)13-30(14-22)16-5-7-21(8-6-16,9-10-27)31-12-17(20(28)33)18(29-31)11-19(32)15-3-4-15/h12,15-16H,2-9,11,13-14H2,1H3,(H2,28,33).
What are the key properties of 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 161116559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).