ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate

C25H30F3N3O3 — CID 118561382

IUPACethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccccc4)c3C2)CC1
InChIInChI=1S/C25H30F3N3O3/c1-2-34-24(33)19-10-8-17(9-11-19)14-22(32)30-13-12-20-21(16-30)31(29-23(20)25(26,27)28)15-18-6-4-3-5-7-18/h3-7,17,19H,2,8-16H2,1H3
InChIKeyJKZOJMIYGIZYGQ-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.59
Rot. Bonds6

About ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate

ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 118561382) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID118561382
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Nameethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccccc4)c3C2)CC1
InChIInChI=1S/C25H30F3N3O3/c1-2-34-24(33)19-10-8-17(9-11-19)14-22(32)30-13-12-20-21(16-30)31(29-23(20)25(26,27)28)15-18-6-4-3-5-7-18/h3-7,17,19H,2,8-16H2,1H3
InChIKeyJKZOJMIYGIZYGQ-UHFFFAOYSA-N
XLogP4.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 118561382) is ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccccc4)c3C2)CC1.
What is the InChIKey of ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is JKZOJMIYGIZYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-2-34-24(33)19-10-8-17(9-11-19)14-22(32)30-13-12-20-21(16-30)31(29-23(20)25(26,27)28)15-18-6-4-3-5-7-18/h3-7,17,19H,2,8-16H2,1H3.
What are the key properties of ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 477.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118561382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).