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

C20H25FN6O3 — CID 123251075

IUPACethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2(C)CCCCC2)c1
InChIInChI=1S/C20H25FN6O3/c1-4-30-18(28)13-10-22-26(11-13)19-23-14-15(17(24-19)29-3)27(25-16(14)21)12-20(2)8-6-5-7-9-20/h10-11H,4-9,12H2,1-3H3
InChIKeyUKPUVOGEFOQQAS-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.31
Rot. Bonds6

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

ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123251075) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123251075
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Nameethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2(C)CCCCC2)c1
InChIInChI=1S/C20H25FN6O3/c1-4-30-18(28)13-10-22-26(11-13)19-23-14-15(17(24-19)29-3)27(25-16(14)21)12-20(2)8-6-5-7-9-20/h10-11H,4-9,12H2,1-3H3
InChIKeyUKPUVOGEFOQQAS-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)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-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123251075) is ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(n2)c(F)nn3CC2(C)CCCCC2)c1.
What is the InChIKey of ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is UKPUVOGEFOQQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-4-30-18(28)13-10-22-26(11-13)19-23-14-15(17(24-19)29-3)27(25-16(14)21)12-20(2)8-6-5-7-9-20/h10-11H,4-9,12H2,1-3H3.
What are the key properties of ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[3-fluoro-7-methoxy-1-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 3.31, 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-[(1-methylcyclohexyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123251075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).