ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C20H23F3N6O3 — CID 118323855

IUPACethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C(F)(F)F)nn3CC2CCCCC2)c1
InChIInChI=1S/C20H23F3N6O3/c1-3-32-18(30)13-9-24-29(11-13)19-25-14-15(17(26-19)31-2)28(27-16(14)20(21,22)23)10-12-7-5-4-6-8-12/h9,11-12H,3-8,10H2,1-2H3
InChIKeyJYCZRURFGDZPPI-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.80
Rot. Bonds6

About ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323855) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323855
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Nameethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C(F)(F)F)nn3CC2CCCCC2)c1
InChIInChI=1S/C20H23F3N6O3/c1-3-32-18(30)13-9-24-29(11-13)19-25-14-15(17(26-19)31-2)28(27-16(14)20(21,22)23)10-12-7-5-4-6-8-12/h9,11-12H,3-8,10H2,1-2H3
InChIKeyJYCZRURFGDZPPI-UHFFFAOYSA-N
XLogP3.80
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323855) is ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(C(F)(F)F)nn3CC2CCCCC2)c1.
What is the InChIKey of ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is JYCZRURFGDZPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-3-32-18(30)13-9-24-29(11-13)19-25-14-15(17(26-19)31-2)28(27-16(14)20(21,22)23)10-12-7-5-4-6-8-12/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 452.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(cyclohexylmethyl)-7-methoxy-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).