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

C20H22F4N6O3 — CID 123544828

IUPACethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C20H22F4N6O3/c1-3-33-18(31)12-8-25-30(10-12)19-26-14-15(17(27-19)32-2)29(28-16(14)21)9-11-4-6-13(7-5-11)20(22,23)24/h8,10-11,13H,3-7,9H2,1-2H3
InChIKeyWPUKUWHVYPEGOQ-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.71
Rot. Bonds6

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

ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123544828) has the molecular formula C20H22F4N6O3 and a molecular weight of 470.43 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123544828
Molecular FormulaC20H22F4N6O3
Molecular Weight470.43 g/mol
Exact Mass470.17
IUPAC Nameethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C20H22F4N6O3/c1-3-33-18(31)12-8-25-30(10-12)19-26-14-15(17(27-19)32-2)29(28-16(14)21)9-11-4-6-13(7-5-11)20(22,23)24/h8,10-11,13H,3-7,9H2,1-2H3
InChIKeyWPUKUWHVYPEGOQ-UHFFFAOYSA-N
XLogP3.71
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123544828) is ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is WPUKUWHVYPEGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N6O3/c1-3-33-18(31)12-8-25-30(10-12)19-26-14-15(17(27-19)32-2)29(28-16(14)21)9-11-4-6-13(7-5-11)20(22,23)24/h8,10-11,13H,3-7,9H2,1-2H3.
What are the key properties of ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 470.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-fluoro-7-methoxy-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123544828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).