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

C20H25FN6O3 — CID 123185677

IUPACethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3[C@H](C)C2CCCCC2)c1
InChIInChI=1S/C20H25FN6O3/c1-4-30-19(28)14-10-22-26(11-14)20-23-15-16(18(24-20)29-3)27(25-17(15)21)12(2)13-8-6-5-7-9-13/h10-13H,4-9H2,1-3H3/t12-/m1/s1
InChIKeyVSVWVABSEMQHGM-GFCCVEGCSA-N
MW416.46 g/mol
LogP3.48
Rot. Bonds6

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

ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123185677) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123185677
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Nameethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3[C@H](C)C2CCCCC2)c1
InChIInChI=1S/C20H25FN6O3/c1-4-30-19(28)14-10-22-26(11-14)20-23-15-16(18(24-20)29-3)27(25-17(15)21)12(2)13-8-6-5-7-9-13/h10-13H,4-9H2,1-3H3/t12-/m1/s1
InChIKeyVSVWVABSEMQHGM-GFCCVEGCSA-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-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[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-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123185677) is ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3[C@H](C)C2CCCCC2)c1.
What is the InChIKey of ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is VSVWVABSEMQHGM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-4-30-19(28)14-10-22-26(11-14)20-23-15-16(18(24-20)29-3)27(25-17(15)21)12(2)13-8-6-5-7-9-13/h10-13H,4-9H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl 1-[1-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[(1R)-1-cyclohexylethyl]-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-[(1R)-1-cyclohexylethyl]-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123185677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).