ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C20H25FN6O3 — CID 123390374

IUPACethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCC(CC)CC2)c1
InChIInChI=1S/C20H25FN6O3/c1-4-12-6-8-14(9-7-12)27-16-15(17(21)25-27)23-20(24-18(16)29-3)26-11-13(10-22-26)19(28)30-5-2/h10-12,14H,4-9H2,1-3H3
InChIKeyKLVQNANCEIQAOB-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.48
Rot. Bonds6

About ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123390374) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123390374
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Nameethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCC(CC)CC2)c1
InChIInChI=1S/C20H25FN6O3/c1-4-12-6-8-14(9-7-12)27-16-15(17(21)25-27)23-20(24-18(16)29-3)26-11-13(10-22-26)19(28)30-5-2/h10-12,14H,4-9H2,1-3H3
InChIKeyKLVQNANCEIQAOB-UHFFFAOYSA-N
XLogP3.48
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123390374) is ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3C2CCC(CC)CC2)c1.
What is the InChIKey of ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is KLVQNANCEIQAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-4-12-6-8-14(9-7-12)27-16-15(17(21)25-27)23-20(24-18(16)29-3)26-11-13(10-22-26)19(28)30-5-2/h10-12,14H,4-9H2,1-3H3.
What are the key properties of ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-ethylcyclohexyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123390374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).